Metabolites
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Lithocholic acid, Agonist of Farnesoid X receptor;Agonist of GPBA receptor;Agonist of Pregnane X receptor;Agonist of Vitamin D receptorCas#: 434-13-9 Compound CID: 9903Formula: C24H40O3 Molecular Weight: 376.57IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)CInChIKey: SMEROWZSTRWXGI-HVATVPOCSA-NInChI: InChI=1S/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/s1Synonyms: NCGC00259417-01 | 3alpha-Hydroxy-5beta-cholanate | CCRIS 363 | 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-...
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Arachidonylethanolamide（AEA）, Channel blocker of Ca v3.1;Channel blocker of Ca v3.2;Channel blocker of Ca v3.3;Agonist of CB 1 receptor;Agonist of CB 2 receptor;Allosteric modulator of glycine receptor α1 subunit;Agonist of GPR18;Agonist of GPR55;Channel blocker of K 2P3.1;Inhibitor oCas#: 94421-68-8Formula: C22H37NO2 Molecular Weight: 347.543IUPAC Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamideSMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOInChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-NInChI: InChI=1S/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-Synonyms: AEA | [14C]Anandamide | AEA-D8 | NAE(20:4) | NCGC00161195-05 | 5,8,11,14-Eicosatetraenamide, N-(2-hydroxyethyl)-, (al...
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Gallic acid, Inhibitor of carbonic anhydrase 1Cas#: 149-91-7 Compound CID: 370Formula: C7H6O5 Molecular Weight: 170.12IUPAC Name: 3,4,5-trihydroxybenzoic acidSMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OInChIKey: LNTHITQWFMADLM-UHFFFAOYSA-NInChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)Synonyms: NSC 674319 | gallate | HSDB 2117 | CCRIS 5523 | Gallic acid, tech. | Kyselina gallova | MFCD00002510 | CHEBI:30778 | ...
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Lithocholic acidCas#: 434-13-9 Compound CID: 9903Formula: C24H40O3 Molecular Weight: 376.57IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)CInChIKey: SMEROWZSTRWXGI-HVATVPOCSA-NInChI: InChI=1S/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/s1Synonyms: NCGC00259417-01 | 3alpha-Hydroxy-5beta-cholanate | CCRIS 363 | 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-...
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Chenodeoxycholic acid, Agonist of Farnesoid X receptor;Antagonist of FPR1;Agonist of GPBA receptorCas#: 474-25-9Formula: C24H40O4 Molecular Weight: 392.58IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-NInChI: InChI=1S/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/s1Synonyms: (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)p...
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Deoxycholic acid, Agonist of Farnesoid X receptor;Antagonist of FPR1;Agonist of GPBA receptorCas#: 83-44-3 Compound CID: 222528Formula: C24H40O4 Molecular Weight: 392.58IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)CInChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-NInChI: InChI=1S/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/s1Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahy...
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phosphatidyl (3,5) inositol bisphosphate, Activator of TPC1;Activator of TPC2;Activator of TRPML1;Activator of TRPML2;Activator of TRPML3Cas#: 214282-36-7 Compound CID: 643961Formula:IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoateSMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC1[C@H](O)[C@H](OP(=O)(O)O)C([C@@H]([C@H]1O)OP(=O)(O)O)O)OInChIKey: UZMPYXSDDZXMAI-OHKKONBVSA-NInChI: InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1Synonyms: CHEBI:82954 | 3,5-bis(dihydrogen phosphate) (9CI) | 1,2-diyl dihexadecanoate | DTXSID90349238 | phosphatidyl (3,5) in...
