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CHEBI:168701 - (25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol

Default Structure
ChEBI IDCHEBI:168701
ChEBI Name(25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H41F3O3
Net Charge0
Average Mass470.616
Monoisotopic Mass470.30078
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC[C@@](C)(O)C(F)(F)F)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H41F3O3/c1-17(7-5-14-26(4,33)27(28,29)30)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-21(31)16-24(32)18(20)2/h9-10,17,21-24,31-33H,2,5-8,11-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyIMYJTUGOEIVGGR-BLHJQSBVSA-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)
(25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol (CHEBI:168701) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R,6R)-7,7,7-triluoro-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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