Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2393
Common Name:	15-keto-PGF2alpha
Systematic Name:	9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoic acid
RefMet Name:	15-Keto-PGF2alpha
Synonyms:	15-keto-Prostaglandin F2alpha; 15k-PGF2a [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:	LOLJEILMPWPILA-AMFHKTBMSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](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:	5280887
LIPID MAPS ID:	LMFA03010026
CHEBI ID:	28442
HMDB ID:	HMDB0004240
KEGG ID:	C05960
Chemspider ID:	4444410
METLIN ID:	7035
Marine Natural Products DB:	CMNPD6381
Plant Metabolite Hub(Pmhub):	MS000018941

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