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CHEBI:186933 - Avenestergenin A2

Default Structure
ChEBI IDCHEBI:186933
ChEBI NameAvenestergenin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H52O7
Net Charge0
Average Mass608.816
Monoisotopic Mass608.37130
SMILESCC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)c1ccccc1
InChIInChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3
InChIKeyJRDPVKHVHJVBRF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Avenestergenin A2 (CHEBI:186933) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[2-ormyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] benzoate
Manual XrefsDatabases
35013888ChemSpider
HMDB0035262HMDB