EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

Default Structure
ChEBI IDCHEBI:233813
ChEBI Name1-alpha-23,25-dihydroxy vitamin D3
Stars
DefinitionA hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 25 and 23 (with 1α configuration).
Last Modified19 May 2026
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
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) has functional parent calciol (CHEBI:28940)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) has role human metabolite (CHEBI:77746)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) is a D3 vitamins (CHEBI:73558)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) is a hydroxycalciol (CHEBI:47042)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) is a organic molecular entity (CHEBI:50860)
1-alpha-23,25-dihydroxy vitamin D3 (CHEBI:233813) is a tetrol (CHEBI:33573)
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