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CHEBI:184671 - 24,24-Difluoro-1,25,26-trihydroxyvitamin D3

ChEBI IDCHEBI:184671
ChEBI Name24,24-Difluoro-1,25,26-trihydroxyvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42F2O4
Net Charge0
Average Mass456.614
Monoisotopic Mass456.30512
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(F)(F)C(C)(O)CO)[C@@]1(C)CCC/C2=C\C=C1C[C@@H](O)C[C@H](O)C1
InChIInChI=1S/C26H42F2O4/c1-17(10-12-26(27,28)25(3,32)16-29)22-8-9-23-19(5-4-11-24(22,23)2)7-6-18-13-20(30)15-21(31)14-18/h6-7,17,20-23,29-32H,4-5,8-16H2,1-3H3/b19-7+/t17-,20-,21-,22-,23+,24-,25?/m1/s1
InChIKeyNVLXCHQJLPXKLB-AKYQOPFMSA-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-1,25,26-trihydroxyvitamin D3 (CHEBI:184671) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-diluoro-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Manual XrefsDatabases
24823374ChemSpider
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