Summary

IMPPAT Phytochemical identifier: IMPHY004036

Phytochemical name: (+)-7-iso-Jasmonic acid

Synonymous chemical names:
(+)-7-isojamonic acid, (+)-7-isojasmonic-acid

External chemical identifiers:
CID:7251183, ChEBI:18435, ZINC:ZINC000004492884, SureChEMBL:SCHEMBL6734659, MolPort-009-019-511

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Chemical structure information

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

InChI:
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1

InChIKey:
ZNJFBWYDHIGLCU-QKMQQOOLSA-N

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

Functional groups:
C/C=CC, 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: 2.161

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Chemical structure download