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CHEBI:190097 - (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol

ChEBI IDCHEBI:190097
ChEBI Name(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42F2O4
Net Charge0
Average Mass468.625
Monoisotopic Mass468.30512
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]1(C)CCC/C2=C\C1OOCC2=C1C[C@@H](O)CC2
InChIInChI=1S/C27H42F2O4/c1-17(11-13-27(28,29)25(2,3)31)22-9-10-23-18(6-5-12-26(22,23)4)14-24-21-15-20(30)8-7-19(21)16-32-33-24/h14,17,20,22-24,30-31H,5-13,15-16H2,1-4H3/b18-14+/t17-,20+,22-,23+,24?,26-/m1/s1
InChIKeyZFWQCKSSHUJFRW-VPTWQCGOSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
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)
(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol (CHEBI:190097) is a vitamin D (CHEBI:27300)
IUPAC Name 
(6S)-4-[(E)-[(1R,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]methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol
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