
API0233309
Calcitriol
Calcitriol is the active metabolite of vitamin D.
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CAS No.
32222-06-3
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Synonyms
calcitriol; 32222-06-3; 1alpha,25-Dihydroxycholecalciferol
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CHEMBL ID
CHEMBL846
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Indications
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Molecule Type
Small molecule
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Compound CID
5280453
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Molecular Weight (g/mol)
416.6
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Molecular Formula
C27H44O3
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InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
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SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
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IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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Exact Mass (Da)
416.32904526
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Monoisotopic Mass (Da)
416.32904526
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