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CHEBI:173061 - (5Z,7E)-(3S)-23,23-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

ChEBI IDCHEBI:173061
ChEBI Name(5Z,7E)-(3S)-23,23-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42F2O2
Net Charge0
Average Mass436.627
Monoisotopic Mass436.31529
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC(F)(F)CC(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)15-21(18)10-9-20-7-6-14-26(5)23(12-13-24(20)26)19(2)16-27(28,29)17-25(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
InChIKeyQHPKSIWDAYRSIM-CMOHYRQESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
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)
(5Z,7E)-(3S)-23,23-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol (CHEBI:173061) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-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
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7826325ChemSpider