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CHEBI:168689 - 3-Oxo-12,18-ursadien-28-oic acid

Default Structure
ChEBI IDCHEBI:168689
ChEBI Name3-Oxo-12,18-ursadien-28-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O3
Net Charge0
Average Mass452.679
Monoisotopic Mass452.32905
SMILESCC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C
InChIInChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)
InChIKeySHLWEZVZPAYIHX-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)
3-Oxo-12,18-ursadien-28-oic acid (CHEBI:168689) is a triterpenoid (CHEBI:36615)
IUPAC Name 
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
35014367ChemSpider
HMDB0037065HMDB