Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2333
Common Name:	(9R,13R)-1a,1b-dihomo-jasmonic acid
Systematic Name:	(1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	238.1569 (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:	C14H22O3
InChIKey:	LVQJNKFFJNUFNY-OPVGQWETSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	12-oxophytodienoic acid metabolites [FA0201]
SMILES:	CC/C=C\C[C@@H]1[C@H](CCCC(=O)O)CCC1=O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5716900
LIPID MAPS ID:	LMFA02010010
CHEBI ID:	137704

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