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Jasmonic acid
SpectraBase Compound ID 3CtyTSvatad
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-HIHHVFROSA-N
Mol Weight 210.27 g/mol
Molecular Formula C12H18O3
Exact Mass 210.125594 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID H0iV2TUiFIX
Name Jasmonic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 6894-38-8
ChEBI ID 18292
Comments Saturated jasmonic acid - Sigma-Aldrich Solvent CDCl3, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C12 H18 O3
IUPAC Name 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid; 2-[(1R,2R)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid; 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid
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-HIHHVFROSA-N
KEGG Compound ID C08491
KEGG Pathways PATH: ko00592 alpha-Linolenic acid metabolism
PubChem Compound ID 5281166
SMILES CCC=CCC1C(CCC1=O)CC(=O)O; CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)O
Source File Reference bmse000525