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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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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Ins(3,4,5,6)P₄, Channel blocker of CaCCCas#: 112791-61-4 Compound CID: 121920IUPAC Name: [(1R,2S,3S,4R,5S,6R)-3,4-dihydroxy-2,5,6-triphosphonooxycyclohexyl] dihydrogen phosphateSMILES: O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)OInChIKey: MRVYFOANPDTYBY-UZAAGFTCSA-NInChI: InChI=1S/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/s1Synonyms: DTXSID80920893 | (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)] | inos...
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octanol, Inhibitor of Cx23;Inhibitor of Cx25;Inhibitor of Cx26;Inhibitor of Cx30;Inhibitor of Cx30.2;Inhibitor of Cx30.3;Inhibitor of Cx31;Inhibitor of Cx31.1;Inhibitor of Cx31.9;Inhibitor of Cx32;Inhibitor of Cx36;Inhibitor of Cx37;Inhibitor of Cx40;Inhibitor ofCas#: 29063-28-3 Compound CID: 957IUPAC Name: octan-1-olSMILES: CCCCCCCCOInChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-NInChI: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3Synonyms: AI3-02169 | O0212 | OCTYL ALCOHOL [FCC] | Alcohol C8 | Alcohol C-8 | CS-0076037 | Dytol M-83 | Heptyl carbinol | 1-OC...
