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CHEBI:184208 - Avenestergenin A1

Default Structure
ChEBI IDCHEBI:184208
ChEBI NameAvenestergenin A1
Stars
Last Modified15 March 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H55NO7
Net Charge0
Average Mass637.858
Monoisotopic Mass637.39785
SMILESCNc1ccccc1C(=O)OC1CC2(C)C(O)CC3(C)C(C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C=O
InChIInChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3
InChIKeyDESUBBPDSFNHTF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
ChEBI Ontology
Outgoing Relation(s)
Avenestergenin A1 (CHEBI:184208) 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] 2-(methylamino)benzoate
Synonym  Source
3,16,23-Trihydroxy-12,29-dioxooleanan-21-yl 2-(methylamino)benzoateChEBI
Manual XrefsDatabases
35013889ChemSpider
HMDB0035264HMDB