EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187339 - 24,24-difluoro-25-hydroxyvitamin D3

ChEBI IDCHEBI:187339
ChEBI Name24,24-difluoro-25-hydroxyvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42F2O2
Net Charge0
Average Mass436.627
Monoisotopic Mass436.31529
SMILES[H][C@@]12CCC([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@H](O)CCC1=C
InChIInChI=1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23?,24+,26-/m1/s1
InChIKeyLRNVEDCUBISUTC-OWRPZGOZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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-hydroxyvitamin D3 (CHEBI:187339) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(2R)-5,5-diluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
4945519ChemSpider
Registry NumbersSources
CAS:71603-41-3ChemIDplus