Summary

IMPPAT Phytochemical identifier: IMPHY003692

Phytochemical name: Methyl (+)-7-isojasmonate

Synonymous chemical names:
methyl epi-jasmonate

External chemical identifiers:
CID:6427970, ChEMBL:CHEMBL2272534, ChEBI:25242, ZINC:ZINC000004975334, SureChEMBL:SCHEMBL1302100

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Chemical structure information

SMILES:
CC/C=CC[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+/m1/s1

InChIKey:
GEWDNTWNSAZUDX-KWKBKKAHSA-N

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

Functional groups:
C/C=CC, 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