EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187381 - Aragusteroketal

ChEBI IDCHEBI:187381
ChEBI NameAragusteroketal
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H54O4
Net Charge0
Average Mass490.769
Monoisotopic Mass490.40221
SMILES[H][C@@]1([C@H](C)CC[C@](C)(O)[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@@]5([H])CC(OC)(OC)CC[C@]5(C)[C@@]4([H])C[C@@H](O)[C@@]32C)C[C@H]1C
InChIInChI=1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1
InChIKeyYQWZCFGLCMVGHU-ZGYGCRBVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Aragusteroketal (CHEBI:187381) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5S,8R,9S,10S,12R,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
Manual XrefsDatabases
27024664ChemSpider
LMST01110016LIPID MAPS