CHEBI:132375 - wilforic acid C

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ChEBI Name wilforic acid C
ChEBI ID CHEBI:132375
Definition A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C30H48O4
Net Charge 0
Average Mass 472.701
Monoisotopic Mass 472.35526
InChI InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18-22,31H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey KVLFXTHBJNNYDP-KWDXJSKJSA-N
SMILES [C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]
Metabolite of Species Details
Tripterygium doianum (NCBI:txid859951) See: Phytochem., 61, (2002), 93
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.
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ChEBI Ontology
Outgoing wilforic acid C (CHEBI:132375) has parent hydride friedelane (CHEBI:71575)
wilforic acid C (CHEBI:132375) has role plant metabolite (CHEBI:76924)
wilforic acid C (CHEBI:132375) is a cyclic terpene ketone (CHEBI:36130)
wilforic acid C (CHEBI:132375) is a hydroxy monocarboxylic acid (CHEBI:35868)
wilforic acid C (CHEBI:132375) is a pentacyclic triterpenoid (CHEBI:25872)
wilforic acid C (CHEBI:132375) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name
(2R,4aS,6aR,6bS,8aS,9R,11R,12aS,12bS,14aS,14bR)-11-hydroxy-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acid
Manual Xref Database
C00038014 KNApSAcK
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Registry Numbers Types Sources
158629-70-0 CAS Registry Number KNApSAcK
7779868 Reaxys Registry Number Reaxys
Last Modified
06 February 2018