Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2478
Common Name:	PGE3
Systematic Name:	9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid
RefMet Name:	PGE3
Synonyms:	Prostaglandin E3 [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:	CBOMORHDRONZRN-QLOYDKTKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)C(=O)C[C@H]1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280937
LIPID MAPS ID:	LMFA03010135
CHEBI ID:	28031
HMDB ID:	HMDB0002664
KEGG ID:	C06439
Chemspider ID:	4444439
METLIN ID:	3494
Plant Metabolite Hub(Pmhub):	MS000019143

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