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CHEBI:187069 - Penasterol

Default Structure
ChEBI IDCHEBI:187069
ChEBI NamePenasterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O3
Net Charge0
Average Mass456.711
Monoisotopic Mass456.36035
SMILES[H][C@]1([C@H](C)CCC=C(C)C)CC[C@@]2(C(=O)O)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C30H48O3/c1-19(2)9-8-10-20(3)21-14-18-30(26(32)33)23-11-12-24-27(4,5)25(31)15-16-28(24,6)22(23)13-17-29(21,30)7/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24?,25+,28-,29-,30+/m1/s1
InChIKeyHVQPUBROUXVNPN-KHXUTHGGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Penasterol (CHEBI:187069) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
Manual XrefsDatabases
143827ChemSpider
LMST01010296LIPID MAPS
Registry NumbersSources
CAS:116424-94-3ChemIDplus