Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201744
Common Name:	13,14-Dihydro-15-keto-tetranor PGE2
Systematic Name:	3-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
RefMet Name:	13,14-Dihydro-15-keto-tetranor PGE2
Synonyms:	13,14-dihydro-15-keto-tetranor Prostaglandin E2 [PubChem Synonyms]
Exact Mass:	298.1780 (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:	C16H26O5
InChIKey:	FGACPXKRXBKDQL-MGPQQGTHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)C(=O)C[C@H]1O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	71684706
CHEBI ID:	192587

Calculated physicochemical properties:

No data available

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