Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2399
Common Name:	13,14-dihydro-15-keto-PGA2
Systematic Name:	9,15-dioxo-5Z,10-prostadienoic acid
RefMet Name:	13,14-Dihydro-15-keto-PGA2
Synonyms:	13,14-dihydro-15-keto-Prostaglandin A2 [PubChem Synonyms]
Exact Mass:	334.2144 (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:	C20H30O4
InChIKey:	FMKLAIBZMCURLI-BFVRRIQPSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283042
LIPID MAPS ID:	LMFA03010033
CHEBI ID:	89315
HMDB ID:	HMDB0001244
Chemspider ID:	4446169
Plant Metabolite Hub(Pmhub):	MS000003216

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