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CHEBI:230578 - 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol

Default Structure
ChEBI IDCHEBI:230578
ChEBI Name4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42F2O3
Net Charge0
Average Mass452.626
Monoisotopic Mass452.31020
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C(F)(F)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H42F2O3/c1-17(8-6-14-25(3,4)32)20-12-13-22-19(9-7-15-26(20,22)5)10-11-21-18(2)23(30)16-24(31)27(21,28)29/h10-11,17,20,22-24,30-32H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,24+,26-/m1/s1
InChIKeyGCODTJZESMVHBK-RHDZNSGOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol (CHEBI:230578) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-diluoro-6-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826327ChemSpider
LMST03020142LIPID MAPS