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CHEBI:69873 - ajugacumbin F

ChEBI IDCHEBI:69873
ChEBI Nameajugacumbin F
Stars
DefinitionA diterpene lactone isolated from the whole plants of Ajuga ciliata.
Last Modified12 March 2015
DownloadsMolfile
FormulaC25H38O7
Net Charge0
Average Mass450.572
Monoisotopic Mass450.26175
SMILES[H][C@]12CCC[C@](O)(CO)[C@]1(COC(=O)/C(C)=C/C)[C@@H](O)C[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1
InChIKeyMIOANCGOVTTWSH-DONKYKGPSA-N
Species of MetaboliteComponentSourceComments
Ajuga ciliata (ncbitaxon:199542) whole plant (BTO:0001461) PubMed (21682262) Methanol extract of air-dried whole plant
Roles Classification
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)
ajugacumbin F (CHEBI:69873) has role plant metabolite (CHEBI:76924)
ajugacumbin F (CHEBI:69873) is a butenolide (CHEBI:50523)
ajugacumbin F (CHEBI:69873) is a carbobicyclic compound (CHEBI:36785)
ajugacumbin F (CHEBI:69873) is a diterpene lactone (CHEBI:49193)
ajugacumbin F (CHEBI:69873) is a enoate ester (CHEBI:51702)
ajugacumbin F (CHEBI:69873) is a triol (CHEBI:27136)
IUPAC Name 
[(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate
Registry NumbersSources
Reaxys:4336646Reaxys
Citations