EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:62440 - soyasapogenol A

ChEBI IDCHEBI:62440
ChEBI Namesoyasapogenol A
Stars
DefinitionA pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3β, 21β, 22β and 24-positions.
Last Modified28 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC30H50O4
Net Charge0
Average Mass474.726
Monoisotopic Mass474.37091
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)[C@@H](O)[C@@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)CO
InChIInChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
InChIKeyCDDWAYFUFNQLRZ-KJVHGCRFSA-N
ChEBI Ontology
Outgoing Relation(s)
soyasapogenol A (CHEBI:62440) has parent hydride oleanane (CHEBI:36481)
soyasapogenol A (CHEBI:62440) is a pentacyclic triterpenoid (CHEBI:25872)
Incoming Relation(s)
soyasapogenol A 3-O-β-glucuronide (CHEBI:62442) has functional parent soyasapogenol A (CHEBI:62440)
soyasaponin A3 (CHEBI:133420) has functional parent soyasapogenol A (CHEBI:62440)
IUPAC Name 
(3β,21β,22β)-olean-12-ene-3,21,22,24-tetrol
Synonyms  Source
3β,21β,22β,24-tetrahydroxyolean-12-eneChEBI
(3β,4β,21β,22β)-olean-12-ene-3,21,22,23-tetrolChemIDplus
soyasapogenol-AChEBI
UniProt Name  Source
soyasapogenol AUniProt
Manual XrefsDatabases
C17419KEGG COMPOUND
CPD-13251MetaCyc
Registry NumbersSources
Reaxys:4888334Reaxys
CAS:508-01-0KEGG COMPOUND
CAS:508-01-0ChemIDplus
Citations