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CHEBI:233813 - 1-alpha-23,25-dihydroxy vitamin D3

Default Structure
ChEBI IDCHEBI:233813
ChEBI Name1-alpha-23,25-dihydroxy vitamin D3
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(O)CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22?,23-,24+,25+,27-/m1/s1
InChIKeyNHRGJVVEKNHIIE-CKQZIKLPSA-N
ChEBI Ontology
Outgoing Relation(s)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Citations