Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006772

Phytochemical name: Jasmonic acid

Synonymous chemical names:
Jasmonic acid, jasmonic acid, (-)-jasmonic-acid, (-)-jasmonic acid

External chemical identifiers:
CID:CID_5281166, ChEMBL:CHEMBL449572, ChEBI:CHEBI:18292, ZINC:ZINC000004492883, FDASRS:6RI5N05OWW, SureChEMBL:SCHEMBL114054, MolPort-003-941-834

---

Chemical structure information

SMILES:
CC/C=C\C[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-HWKXXFMVSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS057409, MSBNK-RIKEN_ReSpect-PS057408, MSBNK-RIKEN_ReSpect-PS057401, MSBNK-RIKEN_ReSpect-PS057407

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

---

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

---

Chemical structure download