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2-O-E-p-coumaroyl alphitolic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_65662

A pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus.

Term info

Label

2-O-E-p-coumaroyl alphitolic acid

Synonyms
  • (2alpha,3beta)-3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}lup-20(29)-en-28-oic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
(2alpha,3beta)-3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}lup-20(29)-en-28-oic acid [ IUPAC ]

charge

0

formula

C39H54O6

has obo namespace

chebi_ontology

id

CHEBI:65662

inchi

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1

inchikey

LCHMSLHVXVQJDG-GLDUGTPFSA-N

mass

618.84250

monoisotopicmass

618.39204

smiles

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)\C=C\c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O