Metabolites
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Retinoic acidCas#: 302-79-4 Compound CID: 444795Formula: C20H28O2 Molecular Weight: 300.44IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acidSMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)CInChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-NInChI: InChI=1S/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+Synonyms: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid | TRETINOIN COMPONENT OF...
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Retinol, Agonist of Testicular receptor 4Cas#: 68-26-8 Compound CID: 445354Formula: C20H30O Molecular Weight: 286.45IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-olSMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)CInChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-NInChI: InChI=1S/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+Synonyms: Chocola A | Vitamin A (Natural) | Vitamin A1, all-trans- | Vitpex | 2,4,6,8-Nonatetraen-1-ol, 3,7-dimethyl-9-(2,6,6-t...
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Leukotriene D4, Agonist of CysLT 1 receptor;Agonist of CysLT 2 receptor;Agonist of GPR17Cas#: 73836-78-9(Ethanol) Compound CID: 5280878Formula: C25H40N2O6S Molecular Weight: 496.66IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acidSMILES: CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NInChIKey: YEESKJGWJFYOOK-IJHYULJSSA-NInChI: InChI=1S/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/s1Synonyms: DB11858 | Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)-, (R-(R*,S*-(E,E,Z,Z))...
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Folic acidCas#: 59-30-3 Compound CID: 135398658Formula: C19H19N7O6 Molecular Weight: 441.4IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acidSMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)NInChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-NInChI: InChI=1S/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/s1Synonyms: .beta.-D-Allopyranose, 1,6-anhydro-2,3-di-O-methyl-4-O-(phenylmethyl)- | CHEBI:27470 | DTXCID102519 | Foldine (France...
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Folic acidCas#: 59-30-3 Compound CID: 135398658Formula: C19H19N7O6 Molecular Weight: 441.4IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acidSMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)NInChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-NInChI: InChI=1S/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/s1Synonyms: .beta.-D-Allopyranose, 1,6-anhydro-2,3-di-O-methyl-4-O-(phenylmethyl)- | CHEBI:27470 | DTXCID102519 | Foldine (France...
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Lapatinib, Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2Cas#: 231277-92-2 Compound CID: 208908Formula: C29H26ClFN4O4S Molecular Weight: 581.06IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amineSMILES: CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)ClInChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-NInChI: InChI=1S/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)Synonyms: EN300-117254 | Kinome_3685 | 231277-92-2 (free base) | D08108 | GSK 572016 | GTPL5692 | Lapatinib free base | N-(3-ch...
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1-Stearoyl-2-arachidonoyl-sn-glycerol, Activator of TRPC6Cas#: 65914-84-3 Compound CID: 6438587Formula: C41H72O5 Molecular Weight: 645.01IUPAC Name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoateSMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCInChIKey: NSXLMTYRMFVYNT-IUJDHQGTSA-NInChI: InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1Synonyms: DG(18:0/20:4(omega-6)/0:0) | DG(18:0/20:4omega6) | (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icos...
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10058-F4Cas#: 403811-55-2 Compound CID: 1271002Formula: C12H11NOS2 Molecular Weight: 249.35IUPAC Name: (5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-oneSMILES: CCC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2InChIKey: SVXDHPADAXBMFB-JXMROGBWSA-NInChI: InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+Synonyms: AC-32727 | HY-12702 | EN300-657159 | NCGC00260731-01 | (E)-5-(4-Ethylbenzylidene)-2-mercaptothiazol-4(5H)-one | c-Myc...
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L-dopa, Agonist of GPR143Cas#: 59-92-7 Compound CID: 6047Formula: C9H11NO4 Molecular Weight: 197.19IUPAC Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)OInChIKey: WTDRDQBEARUVNC-LURJTMIESA-NInChI: InChI=1S/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/s1Synonyms: Eldopatec | Insulamina | NSC 118381 | levodopa | LEVODOPA [MART.] | L-o-Hydroxytyrosine | beta-(3,4-Dihydroxyphenyl)a...
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Nicotinic acidCas#: 59-67-6 Compound CID: 938Formula: C6H5NO2 Molecular Weight: 123.11IUPAC Name: pyridine-3-carboxylic acidSMILES: C1=CC(=CN=C1)C(=O)OInChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-NInChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)Synonyms: P.P. factor-pellagra preventive factor | niacin | vitamin B3 | 3-Picolinic acid | Kyselina nikotinova [Czech] | Niaci...
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Nω-Hydroxy-nor-L-Arginine DihydrochlorideCas#: 291758-32-2 Compound CID: 446124Formula: C5H14Cl2N4O3 Molecular Weight: 249.1IUPAC Name: (2S)-2-amino-4-[[amino-(hydroxyamino)methylidene]amino]butanoic acidSMILES: C(CN=C(N)NO)C(C(=O)O)NInChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-NInChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1Synonyms: (2S)-2-Amino-4-(((hydroxyamino)iminomethyl)amino)butanoic acid | (2S)-2-amino-4-[(E)-2-hydroxycarbamimidamido]butanoi...
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Cholecalciferol (D3)Cas#: 67-97-0 Compound CID: 5280795Formula: C27H44O Molecular Weight: 384.64IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-NInChI: InChI=1S/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/s1Synonyms: bmse000507 | CHOLECALCIFEROL [EP MONOGRAPH] | Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahyd...
