EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185358 - 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one

ChEBI IDCHEBI:185358
ChEBI Name3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O4
Net Charge0
Average Mass420.634
Monoisotopic Mass420.32396
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)CC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
InChIKeyAAOYRDOLIWFRIW-MKRBMIMYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one (CHEBI:185358) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
Manual XrefsDatabases
LMST04020001LIPID MAPS
2497522ChemSpider
Registry NumbersSources
CAS:61628-32-8ChemIDplus