EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:167962 - Theasapogenol A

Default Structure
ChEBI IDCHEBI:167962
ChEBI NameTheasapogenol A
Stars
Last Modified21 August 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H50O6
Net Charge0
Average Mass506.724
Monoisotopic Mass506.36074
SMILESCC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O
InChIInChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3
InChIKeyVKJLHZZPVLQJKG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Theasapogenol A (CHEBI:167962) is a triterpenoid (CHEBI:36615)
IUPAC Name 
4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Synonym  Source
Olean-12-ene-3,16,21,22,23,28-hexolChEBI
Manual XrefsDatabases
531998ChemSpider
HMDB0034519HMDB