CHEBI:67462 - 3-epi-caryoptin

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ChEBI Name 3-epi-caryoptin
ChEBI ID CHEBI:67462
ChEBI ASCII Name 3-epi-caryoptin
Definition A diterpenoid isolated from the aerial parts of Ajuga bracteosa.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H36O9
Net Charge 0
Average Mass 492.55860
Monoisotopic Mass 492.23593
InChI InChI=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
InChIKey QVORLEZTALRJNW-WBTQUOTHSA-N
SMILES C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1
Metabolite of Species Details
Ajuga bracteosa (IPNI:444535-1) Found in aerial part (BTO:0001658). Crude dichloromethane extract of dried and powdered aerial parts See: PubMed
Roles Classification
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 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 Numbers Types Sources
1444306 Reaxys Registry Number Reaxys
53060-58-5 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
21539300 PubMed citation Europe PMC
Last Modified
24 August 2016