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CHEBI:172749 - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid

Default Structure
ChEBI IDCHEBI:172749
ChEBI Name3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H50O5
Net Charge0
Average Mass574.802
Monoisotopic Mass574.36582
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5C(=O)CC43C)C2C1C
InChIInChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)
InChIKeyWTRSURIFLHBSLZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid (CHEBI:172749) is a triterpenoid (CHEBI:36615)
IUPAC Name 
10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
35013503ChemSpider
HMDB0032840HMDB