Summary

IMPPAT Phytochemical identifier: IMPHY003693

Phytochemical name: Methyl epijasmonate

Synonymous chemical names:
methyl epijasmonate

External chemical identifiers:
CID:12566815, ZINC:ZINC000005447652, SureChEMBL:SCHEMBL14446207

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Chemical structure information

SMILES:
CC/C=C/C[C@@H]1[C@@H](CCC1=O)CC(=O)OC

InChI:
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1

InChIKey:
GEWDNTWNSAZUDX-BXXZLRJFSA-N

DeepSMILES:
CC/C=C/C[C@@H][C@@H]CCC5=O))))CC=O)OC

Functional groups:
C/C=C/C, CC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Jasmonic acids

NP-Likeness score: 1.948

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Chemical structure download