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CHEBI:67462 - 3-epi-caryoptin

ChEBI IDCHEBI:67462
ChEBI Name3-epi-caryoptin
Stars
ASCII Name3-epi-caryoptin
DefinitionA diterpenoid isolated from the aerial parts of Ajuga bracteosa.
Last Modified24 August 2016
DownloadsMolfile
FormulaC26H36O9
Net Charge0
Average Mass492.565
Monoisotopic Mass492.23593
SMILES[H][C@@]12OC=C[C@]1([H])C[C@@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@]1([H])CC[C@H](OC(C)=O)[C@]31CO1)O2
InChIInChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1
InChIKeyQVORLEZTALRJNW-WBTQUOTHSA-N
Species of MetaboliteComponentSourceComments
Ajuga bracteosa (IPNI:444535-1) aerial part (BTO:0001658) PubMed (21539300) Crude dichloromethane extract of dried and powdered aerial parts
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)
3-epi-caryoptin (CHEBI:67462) has role plant metabolite (CHEBI:76924)
3-epi-caryoptin (CHEBI:67462) is a acetate ester (CHEBI:47622)
3-epi-caryoptin (CHEBI:67462) is a cyclic acetal (CHEBI:59770)
3-epi-caryoptin (CHEBI:67462) is a diterpenoid (CHEBI:23849)
3-epi-caryoptin (CHEBI:67462) is a furofuran (CHEBI:47790)
3-epi-caryoptin (CHEBI:67462) is a spiro-epoxide (CHEBI:133131)
Registry NumbersSources
Reaxys:1444306Reaxys
CAS:53060-58-5ChemIDplus
Citations