Summary

IMPPAT Phytochemical identifier: IMPHY011316

Phytochemical name: (-)-9,10-Dihydrojasmonic acid

Synonymous chemical names:
3-oxo-2-pentylcyclopentaneacetic acid, 9,10-dihydrojasmonic acid

External chemical identifiers:
CID:644120, ChEBI:18473, ZINC:ZINC000003978811, SureChEMBL:SCHEMBL5940628

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Chemical structure information

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

InChI:
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1

InChIKey:
PQEYTAGBXNEUQL-NXEZZACHSA-N

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

Functional groups:
CC(=O)O, CC(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: 1.7

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Chemical structure download