Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2349
Common Name:	Methyl jasmonate
Systematic Name:	methyl 2-((1R,2R)-3-oxo-2-pent-2Z-enyl)cyclopentyl)acetate
RefMet Name:	Methyl jasmonate
Synonyms:	[PubChem Synonyms]
Exact Mass:	224.1412 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H20O3
InChIKey:	GEWDNTWNSAZUDX-WQMVXFAESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Jasmonic acids [FA0202]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC/C=CC[C@@H]1[C@H](CCC1=O)CC(=O)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281929
LIPID MAPS ID:	LMFA02020010
CHEBI ID:	15929
HMDB ID:	HMDB0036583
KEGG ID:	C11512
NP-MRD ID(NMR):	NP0002788
EPA CompTox DB:	DTXCID70809784
Plant Metabolite Hub(Pmhub):	MS000008246

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y