BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Jasmonic Acid

Graphical representations:

jasmonic acid image

Molecular Formula: C12 H18 O3

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

canonical SMILES: CCC=CCC1C(CCC1=O)CC(=O)O

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

PUBCHEM iupac TRADITIONAL NAME
2-[(1R,2R)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid

PubChem Substance (SID):   85165306   39290070   11113268
PubChem Compound (CID):   5281166
KEGG: Compound ID   C08491
CAS Registry IDs:   6894-38-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich J2500_SIGMA   ChEBI CHEBI:18292   ChemIDplus 006894388   ChemSpider 4444606   NCGC NCGC00017349-01   MMCD cq_05177   MDL MFCD0017441

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.