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CHEBI:132379 - wilforol B

ChEBI IDCHEBI:132379
ChEBI Namewilforol B
Stars
DefinitionA pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii.
Last Modified25 October 2016
Submitterliuqingping
DownloadsMolfile
FormulaC29H38O4
Net Charge0
Average Mass450.619
Monoisotopic Mass450.27701
SMILES[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]1(C)[C@@]2(C)CC=C2c3cc(O)c(O)c(C)c3C=C[C@]21C
InChIInChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1
InChIKeyCBCMYJMFDLVEHM-MNCHQJGTSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) root (BTO:0001188) Article (Phytochemistry, 1995, (39), 1159-1163)
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)
wilforol B (CHEBI:132379) has role plant metabolite (CHEBI:76924)
wilforol B (CHEBI:132379) is a catechols (CHEBI:33566)
wilforol B (CHEBI:132379) is a hydroxy monocarboxylic acid (CHEBI:35868)
wilforol B (CHEBI:132379) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,14,14a,14b-dodecahydropicene-2-carboxylic acid
Manual XrefsDatabases
10366522PubChem Compound
Registry NumbersSources
Reaxys:7343296Reaxys