CHEBI:66348 - 3-O-vanillyceanothic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-O-vanillyceanothic acid
ChEBI ID CHEBI:66348
ChEBI ASCII Name 3-O-vanillyceanothic acid
Definition A natural product found in Ziziphus cambodianus.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C38H52O8
Net Charge 0
Average Mass 636.81470
Monoisotopic Mass 636.36622
InChI InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1
InChIKey MQPOOTZZZKJBBJ-LJGZSNSNSA-N
SMILES COc1cc(ccc1O)C(=O)O[C@H]1[C@H](C(O)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C
Metabolite of Species Details
Ziziphus cambodianus (IPNI:719271-1) Found in root (BTO:0001188). Previous component: root bark; See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-O-vanillyceanothic acid (CHEBI:66348) has functional parent vanillic acid (CHEBI:30816)
3-O-vanillyceanothic acid (CHEBI:66348) has role plant metabolite (CHEBI:76924)
3-O-vanillyceanothic acid (CHEBI:66348) is a aromatic ether (CHEBI:35618)
3-O-vanillyceanothic acid (CHEBI:66348) is a dicarboxylic acid (CHEBI:35692)
3-O-vanillyceanothic acid (CHEBI:66348) is a pentacyclic triterpenoid (CHEBI:25872)
3-O-vanillyceanothic acid (CHEBI:66348) is a phenols (CHEBI:33853)
IUPAC Name
(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-[(4-hydroxy-3-methoxybenzoyl)oxy]-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid
Synonym Source
3-O-(4-hydroxy-3-methoxybenzoyl)ceanothic acid ChEBI
Citation Waiting for Citations Type Source
16595959 PubMed citation Europe PMC
Last Modified
05 July 2016