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CHEBI:187726 - 3-O-Protocatechuoylceanothic acid

Default Structure
ChEBI IDCHEBI:187726
ChEBI Name3-O-Protocatechuoylceanothic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H50O8
Net Charge0
Average Mass622.799
Monoisotopic Mass622.35057
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)c6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)
InChIKeyFGJNOXMHWXEMHU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3-O-Protocatechuoylceanothic acid (CHEBI:187726) is a triterpenoid (CHEBI:36615)
IUPAC Name 
16-(3,4-dihydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
Manual XrefsDatabases
74886372ChemSpider
HMDB0029625HMDB