Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2511
Common Name:	15-deoxy-delta-12,14-PGA2
Systematic Name:	9-oxo-5Z,10,12Z,14E-prostatetraenoic acid
RefMet Name:	15-Deoxy-delta-12,14-PGA2
Synonyms:	15d-Prostaglandin A2; 15d-PGA2; 15-deoxy-PGA2 [PubChem Synonyms]
Exact Mass:	316.2038 (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:	C20H28O3
InChIKey:	BHHHGDAJJMEHST-NBIYZLHXSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC/C=C/C=C /C=CC(=O)[C@@H]1C/C=CCCCC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	16061104
LIPID MAPS ID:	LMFA03010172
CHEBI ID:	63975

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