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CHEBI:70671 - 3beta-O-trans-caffeoylbetulinic acid

ChEBI IDCHEBI:70671
ChEBI Name3beta-O-trans-caffeoylbetulinic acid
Stars
DefinitionA natural product found in Durio carinatus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC39H54O6
Net Charge0
Average Mass618.855
Monoisotopic Mass618.39204
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C(=O)O)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@]21C
InChIInChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKeyMNUNUJQYFJZRHQ-VZLLCJDWSA-N
Species of MetaboliteComponentSourceComments
Durio carinatus (ncbitaxon:140961) stem (BTO:0001300) DOI (10.1021/np100332v) Previous component: stem bark; Methanol-soluble extract of macerated, powdered stem bark
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3beta-O-trans-caffeoylbetulinic acid (CHEBI:70671) has parent hydride lupane (CHEBI:36485)
3beta-O-trans-caffeoylbetulinic acid (CHEBI:70671) has role metabolite (CHEBI:25212)
3beta-O-trans-caffeoylbetulinic acid (CHEBI:70671) is a triterpenoid (CHEBI:36615)
Synonyms  Source
Lup-20(29)-en-28-oic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta(E))-ChEBI
pyracrenic acidChEBI