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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cholestane-3,5,6-triol
ChEBI ID CHEBI:192292
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O3
Net Charge 0
Average Mass 420.678
Monoisotopic Mass 420.36035
InChI InChI=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
InChIKey YMMFNKXZULYSOQ-MHZASZHRSA-N
SMILES OC12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC1O)[H])[H])(CCC(O)C2)C
Metabolite of Species Details
Ovis aries (NCBI:txid9940) Found in Rumen (NCIT:C98778). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
103198 ChemSpider
View more database links
Registry Number Type Source
115510-05-9 CAS Registry Number ChemIDplus