Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2488
Common Name:	15-keto-PGE1
Systematic Name:	9,15-dioxo-11R-hydroxy-13E-prostaenoic acid
RefMet Name:	15-Keto-PGE1
Synonyms:	15-keto-Prostaglandin E1 [PubChem Synonyms]
Exact Mass:	352.2250 (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:	C20H32O5
InChIKey:	VXPBDCBTMSKCKZ-XQHNHVHJSA-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](CCCCCCC(=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:	5280710
LIPID MAPS ID:	LMFA03010146
CHEBI ID:	15548
HMDB ID:	HMDB0001320
KEGG ID:	C04654
Chemspider ID:	4444295
METLIN ID:	6157
MetaCyc ID:	13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1
Plant Metabolite Hub(Pmhub):	MS000018442

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