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CHEBI:184723 - 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3

ChEBI IDCHEBI:184723
ChEBI Name1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44F6O4
Net Charge0
Average Mass606.688
Monoisotopic Mass606.31438
SMILES[H][C@@]12CC[C@]([H])([C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1
InChIKeyVSOWXEHVBCDXAY-HUFDJAIPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)
1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3 (CHEBI:184723) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6S)-1,1,1-triluoro-2,10-dihydroxy-10-methyl-2-(triluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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