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CHEBI:187948 - 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3

ChEBI IDCHEBI:187948
ChEBI Name24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46F2O2
Net Charge0
Average Mass464.681
Monoisotopic Mass464.34659
SMILES[H][C@]1([C@H](C)CCC(F)(F)C(O)(CC)CC)CCC2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@@]21C
InChIInChI=1S/C29H46F2O2/c1-6-28(33,7-2)29(30,31)18-16-21(4)25-14-15-26-22(9-8-17-27(25,26)5)11-12-23-19-24(32)13-10-20(23)3/h11-12,21,24-26,32-33H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24+,25-,26?,27-/m1/s1
InChIKeyNATOOCTZNLKFIB-FEFNYKTISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
Roles Classification
Biological Role:
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)
24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 (CHEBI:187948) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyl-5,5-diluoro-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
4944312ChemSpider
Registry NumbersSources
CAS:106647-61-4ChemIDplus