Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2347
Common Name:	Epi-4'-hydroxyjasmonic acid
Systematic Name:	(1S,2R)-3-oxo-2-(4'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
RefMet Name:	Epi-4'-hydroxyjasmonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	226.1205 (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:	C12H18O4
InChIKey:	KLPBEXRQJBKPDM-VFERKYTESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Jasmonic acids [FA0202]
SMILES:	CC(/C=CC[C@@H]1[C@@H](CCC1=O)CC(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	16061085
LIPID MAPS ID:	LMFA02020008

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