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CHEBI:132614 - triptohairic acid

ChEBI IDCHEBI:132614
ChEBI Nametriptohairic acid
Stars
DefinitionA tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii .
Last Modified23 November 2016
Submitterliuqingping
DownloadsMolfile
FormulaC21H28O3
Net Charge0
Average Mass328.452
Monoisotopic Mass328.20384
SMILES[H][C@@]12CCc3cc(C(C)C)c(OC)cc3[C@@]1(C)CCC(C(=O)O)=C2C
InChIInChI=1S/C21H28O3/c1-12(2)16-10-14-6-7-17-13(3)15(20(22)23)8-9-21(17,4)18(14)11-19(16)24-5/h10-12,17H,6-9H2,1-5H3,(H,22,23)/t17-,21-/m0/s1
InChIKeyDJRFNRVSOMFEMZ-UWJYYQICSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696)
- PubMed (24549173)
root (BTO:0001188) Article (Asian Journal of Chemistry . 2014, Vol. 26 Issue 14, p4344-4346)
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)
triptohairic acid (CHEBI:132614) has role plant metabolite (CHEBI:76924)
triptohairic acid (CHEBI:132614) is a aromatic ether (CHEBI:35618)
triptohairic acid (CHEBI:132614) is a tricyclic diterpenoid (CHEBI:79084)
triptohairic acid (CHEBI:132614) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(4aS,10aS)-6-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid
Registry NumbersSources
Reaxys:8228973Reaxys
Citations