Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Jasmonic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C12H18O3

Natural Isotopic Abundance Mass: 210.26952

Mono-Isotopic Molecular Masses:

  • C12N14: 210.1255944441
  • C13N14: 222.1658524977
  • C12N15: 210.1255944441
  • C13N15: 222.1658524977

InChI string: 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

PubChem Compound (CID): 5281166
CAS Registry number: 6894-38-8
Sigma-Aldrich: J2500_SIGMA
ChEBI: CHEBI:18292
ChemIDplus: 006894388
ChemSpider: 4444606
KEGG Compound ID: C08491
NCGC: NCGC00017349-01
MMCD: cq_05177
MDL: MFCD0017441

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,