Metabolites
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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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Melatonin, Antagonist of 5-HT 2B receptor;Agonist of MT 1 receptor;Agonist of MT 2 receptorCas#: 73-31-4 Compound CID: 896Formula: C13H16N2O2 Molecular Weight: 232.28IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamideSMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OCInChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-NInChI: 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)
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D-erythro-sphingosine-1-phosphate, Agonist of GPR12;Agonist of GPR3;Agonist of GPR63;Agonist of GPR6;Agonist of P2RY10;Agonist of S1P 1 receptor;Agonist of S1P 2 receptor;Agonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptorCas#: 26993-30-6 Compound CID: 5283560Formula: C18H38NO5P Molecular Weight: 379.472IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphateSMILES: CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)OInChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-NInChI: InChI=1S/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/s1Synonyms: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen p...
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cholest-5-ene-3β,24(S)-diol, Agonist of Liver X receptor-α;Agonist of Liver X receptor-βCas#: 474-73-7 Compound CID: 121948Formula: C27H46O2 Molecular Weight: 402.653IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-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-olSMILES: CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OInChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-NInChI: InChI=1S/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/s1Synonyms: CHEBI:34310 | 24(S)-hydroxycholesterol | 24S-Cholest-5-ene-3b,24-diol | Cerebrosterin | (3beta,4alpha)-Cholest-5-ene-...
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all trans-Retinal, Gating inhibitor of CNGA2Cas#: 116-31-4 Compound CID: 638015Formula: C20H28O Molecular Weight: 284.44IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenalSMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)CInChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-NInChI: InChI=1S/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+Synonyms: all-trans-Retinene | Retinal, 9-cis- | trans-Retinal | all-E-Retinal | Retinyl aldehyde | tocopherol alpha- | (2E,4E,...
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cholest-(25R)-5-ene-3β,27-diol, Agonist of GPR183;Agonist of Liver X receptor-α;Agonist of Liver X receptor-βCas#: 20380-11-4 Compound CID: 123976Formula: C27H46O2 Molecular Weight: 402.65IUPAC 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-olSMILES: CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)COInChIKey: FYHRJWMENCALJY-YSQMORBQSA-NInChI: 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/s1Synonyms: 27-OHC | (25R) | 110818 | Cholest-5-ene-3-b,27-diol | PD018880 | CHOLEST-5-ENE-3.BETA.,26-DIOL, (25R)- | EX-A7666 | (...
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3β-hydroxy-5,24-cholestadieneCas#: 313-04-2 Compound CID: 439577Formula: C27H44O Molecular Weight: 384.64IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CInChIKey: AVSXSVCZWQODGV-DPAQBDIFSA-NInChI: InChI=1S/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/s1Synonyms: 110798 | AVSXSVCZWQODGV-DPAQBDIFSA-N | F87896 | NSC-226126 | NSC 226126 | 24-Dehydrocholesterol | cholest-5,24-dien-3...
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3β-hydroxy-5,24-cholestadiene, Agonist of Liver X receptor-α;Agonist of Liver X receptor-βCas#: 313-04-2 Compound CID: 439577Formula: C27H44O Molecular Weight: 384.64IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CInChIKey: AVSXSVCZWQODGV-DPAQBDIFSA-NInChI: InChI=1S/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/s1Synonyms: 110798 | AVSXSVCZWQODGV-DPAQBDIFSA-N | F87896 | NSC-226126 | NSC 226126 | 24-Dehydrocholesterol | cholest-5,24-dien-3...
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4-(2-Aminoethyl)benzene-1,2-diol, Agonist of D 1 receptor;Agonist of D 2 receptor;Agonist of D 3 receptor;Agonist of D 4 receptor;Agonist of D 5 receptorCas#: 51-61-6 Compound CID: 681Formula: C8H11NO2 Molecular Weight: 153.18IUPAC Name: 4-(2-aminoethyl)benzene-1,2-diolSMILES: C1=CC(=C(C=C1CCN)O)OInChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-NInChI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2Synonyms: dopamine | 3-Hydroxytyramine | Oxytyramine
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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: retinol|Vitamin A|all-trans-Retinol|68-26-8|Vitamin A1|Alphalin|Chocola A|Alphasterol|Apostavit|Aquasynth|Axerophthol...
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all trans-Retinal, Gating inhibitor of CNGA2Cas#: 116-31-4 Compound CID: 638015Formula: C20H28O Molecular Weight: 284.44IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenalSMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)CInChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-NInChI: InChI=1S/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+Synonyms: all-trans-Retinal|retinal|116-31-4|retinaldehyde|vitamin A aldehyde|trans-Retinal|retinene|axerophthal|all-E-Retinal|...
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24(S),25-epoxycholesterol, Agonist of Liver X receptor-α;Agonist of Liver X receptor-βCas#: 77058-74-3 Compound CID: 3247059Formula: C27H44O2 Molecular Weight: 400.64IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CInChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-NInChI: InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1Synonyms: 24(S),25-Epoxycholesterol|77058-74-3|24,25-epoxy-cholesterol|24(S), 25-epoxycholesterol|24S,25-epoxy-cholesterol|24S,...
