Metabolomics Structure Database

 
MW REGNO: 2373
Common Name:PGE2
Systematic Name:9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid; Prostin E2
RefMet Name:PGE2
Synonyms:Prostaglandin E2; Dinoprostone [PubChem Synonyms]
Exact Mass:
352.2250 (neutral)    Calculate m/z:
Formula:C20H32O5
InChIKey:XEYBRNLFEZDVAW-ARSRFYASSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5280360
LIPID MAPS ID:LMFA03010003
CHEBI ID:15551
HMDB ID:HMDB0001220
KEGG ID:C00584
Chemspider ID:4444059
METLIN ID:6089
MetaCyc ID:5Z13E-15S-1115-DIHYDROXY-9-OXOPROS
NP-MRD ID(NMR):NP0000938
Marine Natural Products DB:CMNPD6379
Plant Metabolite Hub(Pmhub):MS000000971

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

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