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CHEBI:229878 - 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norvitamin d3 / 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norcholecalciferol

ChEBI IDCHEBI:229878
ChEBI Name1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norvitamin d3 / 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H32F6O3
Net Charge0
Average Mass506.527
Monoisotopic Mass506.22556
SMILESC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C26H32F6O3/c1-16(5-3-12-24(35,25(27,28)29)26(30,31)32)21-9-10-22-18(6-4-11-23(21,22)2)8-7-17-13-19(33)15-20(34)14-17/h7-9,16,19-20,22,33-35H,4-6,10-11,13-15H2,1-2H3/b18-8+/t16-,19-,20-,22+,23-/m1/s1
InChIKeyNMTKDFODVOFVPG-WGNVYDHVSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
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)
1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norvitamin d3 / 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norcholecalciferol (CHEBI:229878) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3R)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-7,7,7-triluoro-6-hydroxy-6-(triluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
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