Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2324
Common Name:	12-oxo-PDA
Systematic Name:	(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid
RefMet Name:	12-OPDA
Synonyms:	(9S,13S)-12-oxo-phytodienoic acid [PubChem Synonyms]
Exact Mass:	292.2038 (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:	C18H28O3
InChIKey:	PMTMAFAPLCGXGK-JMTMCXQRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	12-oxophytodienoic acid metabolites [FA0201]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=CC[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280411
LIPID MAPS ID:	LMFA02010001
CHEBI ID:	15560
HMDB ID:	HMDB0301804
KEGG ID:	C01226
Plant Metabolite Hub(Pmhub):	MS000015119

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