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CHEBI:168482 - 26,26,26-trifluoro-25-hydroxyvitamin D3 / 26,26,26-trifluoro-25-hydroxycholecalciferol

ChEBI IDCHEBI:168482
ChEBI Name26,26,26-trifluoro-25-hydroxyvitamin D3 / 26,26,26-trifluoro-25-hydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H41F3O2
Net Charge0
Average Mass454.617
Monoisotopic Mass454.30587
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)C(F)(F)F)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)CCC1=C
InChIInChI=1S/C27H41F3O2/c1-18-9-12-22(31)17-21(18)11-10-20-8-6-15-25(3)23(13-14-24(20)25)19(2)7-5-16-26(4,32)27(28,29)30/h10-11,19,22-24,31-32H,1,5-9,12-17H2,2-4H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,26?/m1/s1
InChIKeyWBWNQJTXNKZCBN-JJQCCTCBSA-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)
26,26,26-trifluoro-25-hydroxyvitamin D3 / 26,26,26-trifluoro-25-hydroxycholecalciferol (CHEBI:168482) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-triluoro-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
7826316ChemSpider
LMST03020131LIPID MAPS