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CHEBI:132376 - wilforic acid

ChEBI IDCHEBI:132376
ChEBI Namewilforic acid
Stars
DefinitionA pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp.
Last Modified25 October 2016
Submitterliuqingping
DownloadsMolfile
FormulaC29H42O4
Net Charge0
Average Mass454.651
Monoisotopic Mass454.30831
SMILES[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]1(C)[C@@]3([H])CCc4c(cc(O)c(O)c4C)[C@]3(C)CC[C@@]21C
InChIInChI=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
InChIKeyNBMIXMLIGPLJPK-KHYSSQCESA-N
Species of MetaboliteComponentSourceComments
Tripterygium (ncbitaxon:123484) - PubMed (17250858)
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)
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 AChEBI
Manual XrefsDatabases
101707492PubChem Compound
Registry NumbersSources
Reaxys:7779838Reaxys
Citations