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CHEBI:192292 - Cholestane-3,5,6-triol

ChEBI IDCHEBI:192292
ChEBI NameCholestane-3,5,6-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O3
Net Charge0
Average Mass420.678
Monoisotopic Mass420.36035
SMILES[H][C@@]12CC(O)C3(O)CC(O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19?,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1
InChIKeyYMMFNKXZULYSOQ-MHZASZHRSA-N
Species of MetaboliteComponentSourceComments
Ovis aries (ncbitaxon:9940) Rumen (NCIT:C98778) MetaboLights (MTBLS3683)
ChEBI Ontology
Outgoing Relation(s)
Cholestane-3,5,6-triol (CHEBI:192292) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Manual XrefsDatabases
103198ChemSpider
Registry NumbersSources
CAS:115510-05-9ChemIDplus