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CHEBI:169552 - 23,23-difluoro-1alpha,25-dihydroxyvitamin D3 / 23,23-difluoro-1alpha,25-dihydroxycholecalciferol

ChEBI IDCHEBI:169552
ChEBI Name23,23-difluoro-1alpha,25-dihydroxyvitamin D3 / 23,23-difluoro-1alpha,25-dihydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42F2O3
Net Charge0
Average Mass452.626
Monoisotopic Mass452.31020
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)C[C@H](O)C1=C
InChIInChI=1S/C27H42F2O3/c1-17(15-27(28,29)16-25(3,4)32)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(30)14-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
InChIKeyRULUGCIDKTYTMP-ZPURXJTESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
23,23-difluoro-1alpha,25-dihydroxyvitamin D3 / 23,23-difluoro-1alpha,25-dihydroxycholecalciferol (CHEBI:169552) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826329ChemSpider
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