Metabolites

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  1. Melatonin, Antagonist of 5-HT 2B receptor;Agonist of MT 1 receptor;Agonist of MT 2 receptor
    Cas#: 73-31-4        Compound CID:  896
    Formula:  C13H16N2O2        Molecular Weight: 232.28
    IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
    SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
    InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
    InChI: InChI=1S/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)
  2. 7β-Hydroxycholesterol, Agonist of GPR183
    Cas#: 566-27-8        Compound CID:  473141
    Formula:  C27H46O2        Molecular Weight: 402.653
    IUPAC Name: (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
    InChIKey: OYXZMSRRJOYLLO-KGZHIOMZSA-N
    InChI: InChI=1S/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
    Synonyms: .DELTA.5-CHOLESTENE-3.BETA.,7.BETA.-DIOL | 7-HYDROXYCHOLESTEROL, (7.BETA.)- | UNII-N9616291J4 | LMST01010047 | CHOLES...
  3. Gallic acid, Inhibitor of carbonic anhydrase 1
    Cas#: 149-91-7        Compound CID:  370
    Formula:  C7H6O5        Molecular Weight: 170.12
    IUPAC Name: 3,4,5-trihydroxybenzoic acid
    SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
    InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
    InChI: 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 | ...
  4. cholest-5-en-3β,7α-diol, Agonist of GPR183
    Cas#: 566-26-7        Compound CID:  107722
    Formula:  C27H46O2        Molecular Weight: 402.653
    IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
    InChIKey: OYXZMSRRJOYLLO-RVOWOUOISA-N
    InChI: InChI=1S/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
    Synonyms: PD046603 | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-d...
  5. cholest-(25R)-5-ene-3β,27-diol, Agonist of GPR183;Agonist of Liver X receptor-α;Agonist of Liver X receptor-β
    Cas#: 20380-11-4        Compound CID:  123976
    Formula:  C27H46O2        Molecular Weight: 402.65
    IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    SMILES: CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
    InChIKey: FYHRJWMENCALJY-YSQMORBQSA-N
    InChI: InChI=1S/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
    Synonyms: 27-OHC | (25R) | 110818 | Cholest-5-ene-3-b,27-diol | PD018880 | CHOLEST-5-ENE-3.BETA.,26-DIOL, (25R)- | EX-A7666 | (...
  6. 7β,27-dihydroxycholesterol, Agonist of GPR183
    Cas#: 240129-43-5        Compound CID:  52931518
    Formula:  C27H46O3        Molecular Weight: 418.652
    IUPAC Name: (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: CC(CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)CO
    InChIKey: RXMHNAKZMGJANZ-BMOLSTJGSA-N
    InChI: InChI=1S/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
  7. 7α,25-dihydroxycholesterol, Agonist of GPR183
    Cas#: 64907-22-8        Compound CID:  11954197
    Formula:  C27H46O3        Molecular Weight: 418.652
    IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
    InChIKey: BQMSKLCEWBSPPY-IKVTXIKFSA-N
    InChI: InChI=1S/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
    Synonyms: 9beta,14beta,17alpha-cholest-5-ene-3beta,7alpha,25-triol | 3beta,7alpha,25-Trihydroxycholest-5-ene | cholest-5-en-3be...
  8. cholest-5-ene-3,25-diol, Agonist of GPR183;Agonist of RAR-related orphan receptor-γ
    Cas#: 2140-46-7        Compound CID:  65094
    Formula:  C27H46O2        Molecular Weight: 402.653
    IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
    InChI: InChI=1S/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
    Synonyms: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodec...
  9. 7β, 25-dihydroxycholesterol, Agonist of GPR183
    Cas#: 64907-21-7        Compound CID:  473142
    IUPAC Name: (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
    InChIKey: BQMSKLCEWBSPPY-CGSQRZAOSA-N
    InChI: InChI=1S/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
  10. 7α,27-dihydroxycholesterol, Agonist of GPR183
    Cas#: 144300-24-3        Compound CID:  15907756
    Formula:  C27H46O3        Molecular Weight: 418.65
    IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
    SMILES: OC[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
    InChIKey: RXMHNAKZMGJANZ-GNENNHQYSA-N
    InChI: InChI=1S/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
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