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CHEBI:217637 - 3-O-Acetyldehydroeburicoic acid

Default Structure
ChEBI IDCHEBI:217637
ChEBI Name3-O-Acetyldehydroeburicoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O6
Net Charge0
Average Mass514.703
Monoisotopic Mass514.32944
SMILESC=C(C)C1CC=C2C(=CC[C@]3(C)[C@@H](C(CC/C=C(/C)CO)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H46O6/c1-19(2)22-11-12-24-23(29(22,4)15-14-26(34)37-7)13-16-30(5)27(25(33)17-31(24,30)6)21(28(35)36)10-8-9-20(3)18-32/h9,12-13,21-22,25,27,32-33H,1,8,10-11,14-18H2,2-7H3,(H,35,36)/b20-9-/t21?,22?,25-,27+,29+,30-,31+/m1/s1
InChIKeyOPDCNCKCFNXEMG-BOCBPPTNSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - DOI (10.1002/hlca.200800360)
ChEBI Ontology
Outgoing Relation(s)
3-O-Acetyldehydroeburicoic acid (CHEBI:217637) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(Z)-2-[(2R,3R,3aR,6S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid
Manual XrefsDatabases
78441161ChemSpider