CHEBI:132376 - wilforic acid

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ChEBI Name wilforic acid
ChEBI ID CHEBI:132376
Definition A pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information ZINC000004217390
Download Molfile XML SDF
Formula C29H42O4
Net Charge 0
Average Mass 454.642
Monoisotopic Mass 454.30831
InChI InChI=1S/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,21-22,30-31H,7-14,16H2,1-6H3,(H,32,33)/t21-,22+,25+,26+,27-,28+,29-/m0/s1
InChIKey NBMIXMLIGPLJPK-KHYSSQCESA-N
SMILES [C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]
Metabolite of Species Details
Tripterygium (NCBI:txid123484) 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 wilforic acid (CHEBI:132376) has role plant metabolite (CHEBI:76924)
wilforic acid (CHEBI:132376) is a catechols (CHEBI:33566)
wilforic acid (CHEBI:132376) is a hydroxy monocarboxylic acid (CHEBI:35868)
wilforic acid (CHEBI:132376) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name
(2R,4aS,6aR,6bR,12bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,12b,13,14,14a,14b-hexadecahydropicene-2-carboxylic acid
Synonym Source
wilforic acid A ChEBI
Manual Xref Database
101707492 PubChem
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Registry Number Type Source
7779838 Reaxys Registry Number Reaxys
Citations Types Sources
17250858 PubMed citation Europe PMC
26331410 PubMed citation Europe PMC
Last Modified
25 October 2016