Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2396
Common Name:	15-keto-PGE2
Systematic Name:	9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid
RefMet Name:	15-Keto-PGE2
Synonyms:	15-keto-Prostaglandin E2 [PubChem Synonyms]
Exact Mass:	350.2093 (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:	C20H30O5
InChIKey:	YRTJDWROBKPZNV-KMXMBPPJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)C(=O)C[C@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280719
LIPID MAPS ID:	LMFA03010030
CHEBI ID:	15547
HMDB ID:	HMDB0003175
KEGG ID:	C04707
Chemspider ID:	4444303
METLIN ID:	2309
MetaCyc ID:	HYDROXY-915-DIOXOPROSTA-13-ENOATE
Plant Metabolite Hub(Pmhub):	MS000018465

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