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

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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
ChEBI ID CHEBI:169354
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36F6O3
Net Charge 0
Average Mass 522.572
Monoisotopic Mass 522.25686
InChI InChI=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
InChIKey YKKGNOLTZCOARE-JZKCXXLVSA-N
SMILES FC(F)(F)C(O)(\C=C\C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C(F)(F)F
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing (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
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7826274 ChemSpider
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