Metabolites
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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...
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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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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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Adenosine 3′,5′-cyclic monophosphate, Activator of CNGA2;Activator of CNGA3;Activator of HCN1;Activator of HCN2;Activator of protein kinase ACas#: 60-92-4 Compound CID: 6076Formula: C10H12N5O6P Molecular Weight: 329.21IUPAC Name: (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-olSMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)OInChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-NInChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1Synonyms: cAMP | bmse000071 | cAMP | Cyclic Monophosphate, Adenosine | 3',5'-cyclic AMP | Adenosine 3',5'-cyclic phosphate | AD...
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Vitamin D3Cas#: 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...
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Vitamin D₃ solution, Vitamin D receptor agonistCas#: 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...
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CholecalciferolCas#: 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: D3-Vicotrat | Oleovitamin D3 | Colecalcipherol | Trivitan | Ebivit | Ricketon | Colecalciferol | Delsterol | Colecalc...
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pregnenolone sulphate, Antagonist of glycine receptor α1 subunit;Antagonist of glycine receptor α2 subunit;Antagonist of glycine receptor β subunit;Activator of TRPM1;Activator of TRPM3Cas#: 1247-64-9 Compound CID: 105074IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateSMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)CInChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-NInChI: InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1Synonyms: CMC_13403 | BDBM50503144 | UNII-04Y4D91RG0 | PREGS | Pregnenolone monosulfate | [3H]pregnenolone sulphate | LUZRJRNZX...
