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CHEBI:187198 - 6-fluorovitamin D3

ChEBI IDCHEBI:187198
ChEBI Name6-fluorovitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43FO
Net Charge0
Average Mass402.638
Monoisotopic Mass402.32979
SMILES[H][C@]12CC/C(=C\C(F)=C3\C[C@@H](O)CCC3=C)C[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C27H43FO/c1-18(2)7-6-8-20(4)25-14-12-22-11-10-21(17-27(22,25)5)15-26(28)24-16-23(29)13-9-19(24)3/h15,18,20,22-23,25,29H,3,6-14,16-17H2,1-2,4-5H3/b21-15+,26-24+/t20-,22-,23+,25-,27+/m1/s1
InChIKeyUDZMUGUNVYTWDQ-IXWVCVGDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
6-fluorovitamin D3 (CHEBI:187198) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1S,3E)-3-[(2E)-2-[(3R,3aS,7aS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,7a-hexahydro-1H-inden-5-ylidene]-1-luoroethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
4943010ChemSpider
Registry NumbersSources
CAS:91625-75-1ChemIDplus