Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2341
Common Name:	Jasmonic acid
Systematic Name:	(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
RefMet Name:	Jasmonic acid
Synonyms:	(-)-Jasmonic acid; (3R,7R)-Jasmonic acid [PubChem Synonyms]
Exact Mass:	210.1256 (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:	C12H18O3
InChIKey:	ZNJFBWYDHIGLCU-HWKXXFMVSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Jasmonic acids [FA0202]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281166
LIPID MAPS ID:	LMFA02020001
CHEBI ID:	18292
HMDB ID:	HMDB0032797
KEGG ID:	C08491
Chemspider ID:	4444606
BMRB ID:	bmse000525
NP-MRD ID(NMR):	NP0002774
EPA CompTox DB:	DTXCID10809945
Plant Metabolite Hub(Pmhub):	MS000000391

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