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CHEBI:90970 - 1α,23(S),25-trihydroxyvitamin D3

ChEBI IDCHEBI:90970
ChEBI Name1α,23(S),25-trihydroxyvitamin D3
Stars
ASCII Name1alpha,23(S),25-trihydroxyvitamin D3
DefinitionA hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1α,23S-configuration). An intermediate in the degradation pathway of 1α,25-(OH)2D3.
Last Modified3 March 2016
Submitternhn
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C[C@H](O)CC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
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-KWJCNBFNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (6323135)
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)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) has functional parent calciol (CHEBI:28940)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) has role human metabolite (CHEBI:77746)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) is a D3 vitamins (CHEBI:73558)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) is a hydroxy seco-steroid (CHEBI:36853)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) is a hydroxycalciol (CHEBI:47042)
1α,23(S),25-trihydroxyvitamin D3 (CHEBI:90970) is a tetrol (CHEBI:33573)
IUPAC Name 
(1S,3R,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-1,3,23,25-tetrol
Synonyms  Source
1α,23S,25-trihydroxy vitamin D3SUBMITTER
1α,23S,25-(OH)3D3SUBMITTER
1,23,25-TrihydroxycholecalciferolChemIDplus
1,23,25-Trihydroxyvitamin D3ChemIDplus
UniProt Name  Source
1α,23S,25-trihydroxycholecalciferolUniProt
Registry NumbersSources
Reaxys:8813277Reaxys
CAS:86701-33-9ChemIDplus
Citations