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CHEBI:173063 - (5Z,7E)-(3S)-22-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol

Default Structure
ChEBI IDCHEBI:173063
ChEBI Name(5Z,7E)-(3S)-22-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)C(F)CCC(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)CCC1=C
InChIInChI=1S/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26?,27+/m0/s1
InChIKeyBULPIFATHWIAFY-BEDQNQFSSA-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)
(5Z,7E)-(3S)-22-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol (CHEBI:173063) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-luoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
7826353ChemSpider
LMST03020202LIPID MAPS