EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169097 - 5-Cholestan-3-ol-6-one

ChEBI IDCHEBI:169097
ChEBI Name5-Cholestan-3-ol-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O2
Net Charge0
Average Mass402.663
Monoisotopic Mass402.34978
SMILES[H][C@]12CC(O)CCC1(C)C1CCC3(C)C(C(C)CCCC(C)C)CCC3C1CC2=O
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18?,19?,20?,21?,22?,23?,24-,26?,27?/m1/s1
InChIKeyJQMQKOQOLPGBBE-SNYJGDFASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
5-Cholestan-3-ol-6-one (CHEBI:169097) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
17346865ChemSpider