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CHEBI:230373 - (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol

ChEBI IDCHEBI:230373
ChEBI Name(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36F6O2
Net Charge0
Average Mass506.571
Monoisotopic Mass506.26195
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C27H36F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h4,6,9-10,18,21-23,34-35H,1,5,7-8,11-16H2,2-3H3/b6-4+,19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1
InChIKeyJHSLRLZHUYHQDA-XOHKPJPJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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)
(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol (CHEBI:230373) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-7,7,7-triluoro-6-hydroxy-6-(triluoromethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
LMST03020081LIPID MAPS
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