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CHEBI:169354 - (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol

ChEBI IDCHEBI:169354
ChEBI Name(23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36F6O3
Net Charge0
Average Mass522.570
Monoisotopic Mass522.25686
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H36F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h4,8-9,13,16,20-23,34-36H,2,5-7,10-12,14-15H2,1,3H3/b13-4+,18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKeyYKKGNOLTZCOARE-JZKCXXLVSA-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)
(23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol (CHEBI:169354) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-7,7,7-triluoro-6-hydroxy-6-(triluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020083LIPID MAPS
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