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CHEBI:173062 - (5E,7E)-(3S)-6-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol

ChEBI IDCHEBI:173062
ChEBI Name(5E,7E)-(3S)-6-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43FO
Net Charge0
Average Mass402.638
Monoisotopic Mass402.32979
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\C(F)=C1\C[C@@H](O)CCC1=C
InChIInChI=1S/C27H43FO/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(28)23-17-22(29)12-11-19(23)3/h16,18,20,22,24-25,29H,3,6-15,17H2,1-2,4-5H3/b21-16+,26-23+/t20-,22+,24-,25+,27-/m1/s1
InChIKeySAIDIROKDGVXPR-IERAOWPBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
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)
(5E,7E)-(3S)-6-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol (CHEBI:173062) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-luoroethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
LMST03020197LIPID MAPS
7826348ChemSpider