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CHEBI:190857 - 2-O-Protocatechuoylalphitolic acid

Default Structure
ChEBI IDCHEBI:190857
ChEBI Name2-O-Protocatechuoylalphitolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H52O7
Net Charge0
Average Mass608.816
Monoisotopic Mass608.37130
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)c6ccc(O)c(O)c6)C(O)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)
InChIKeyMKDOBXUKRMFQNI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
2-O-Protocatechuoylalphitolic acid (CHEBI:190857) is a triterpenoid (CHEBI:36615)
IUPAC Name 
10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Manual XrefsDatabases
74886373ChemSpider
HMDB0029779HMDB