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CHEBI:185963 - cholesta-5,7,8(14),22E-tetraen-3-one

ChEBI IDCHEBI:185963
ChEBI Namecholesta-5,7,8(14),22E-tetraen-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O
Net Charge0
Average Mass378.600
Monoisotopic Mass378.29227
SMILES[H][C@]12CC[C@@]3(C)C(=C1C=CC1=CC(=O)CC[C@@]12C)CC[C@]3([H])[C@H](C)/C=C/CC(C)C
InChIInChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1
InChIKeyAJRNPFZYKICTEM-AQAVSRJYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
cholesta-5,7,8(14),22E-tetraen-3-one (CHEBI:185963) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
4946557ChemSpider
LMST01010295LIPID MAPS
Registry NumbersSources
CAS:126149-90-4ChemIDplus