CHEBI:132379 - wilforol B

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ChEBI Name wilforol B
ChEBI ID CHEBI:132379
Definition A pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C29H38O4
Net Charge 0
Average Mass 450.611
Monoisotopic Mass 450.27701
InChI InChI=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
InChIKey CBCMYJMFDLVEHM-MNCHQJGTSA-N
SMILES [C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C
Metabolite of Species Details
Tripterygium wilfordii (NCBI:txid458696) Found in root (BTO:0001188). See: Phytochemistry, 1995, (39), 1159-1163
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 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 Xref Database
10366522 PubChem
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Registry Number Type Source
7343296 Reaxys Registry Number Reaxys
Last Modified
25 October 2016