Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2355
Common Name:	Methyl (+)-7-isojasmonate
Systematic Name:	methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
RefMet Name:	Methyl-7-isojasmonate
Synonyms:	(+)-7-isojasmonic acid methyl ester; (1R,2S)-Methyl jasmonate; (3R,7S)-Methyl jasmonate; methyl 7-epi-jasmonate [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-KWKBKKAHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Jasmonic acids [FA0202]
SMILES:	CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6427970
LIPID MAPS ID:	LMFA02020016
CHEBI ID:	25242
HMDB ID:	HMDB0301800
KEGG ID:	C16318
Natural Products Atlas ID:	NP015076

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