EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:66348 - 3-O-vanillyceanothic acid

ChEBI IDCHEBI:66348
ChEBI Name3-O-vanillyceanothic acid
Stars
ASCII Name3-O-vanillyceanothic acid
DefinitionA natural product found in Ziziphus cambodianus.
Last Modified5 July 2016
DownloadsMolfile
FormulaC38H52O8
Net Charge0
Average Mass636.826
Monoisotopic Mass636.36622
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@H](OC(=O)c5ccc(O)c(OC)c5)[C@H](C(=O)O)[C@]34C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C(=C)C)[C@@]12[H]
InChIInChI=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
InChIKeyMQPOOTZZZKJBBJ-LJGZSNSNSA-N
Species of MetaboliteComponentSourceComments
Ziziphus cambodianus (IPNI:719271-1) root (BTO:0001188) PubMed (16595959) Previous component: root bark;
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
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 acidChEBI
Citations