Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2538
Common Name:	PGE3 1,15-lactone
Systematic Name:	9-oxo-11R-hydroxy-5Z,13E,17Z-prostatrienoic acid-1,15S-lactone
RefMet Name:	PGE3 1,15-lactone
Synonyms:	Prostaglandin E3 1,15-lactone [PubChem Synonyms]
Exact Mass:	332.1988 (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:	C20H28O4
InChIKey:	BZTIGFGJIMLNRE-QLOYDKTKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CC/C=C\C[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)C(=O)C[C@H]2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15612696
LIPID MAPS ID:	LMFA03010199

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