Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2383
Common Name:	13,14-dihydro-6,15-diketo-PGF1alpha
Systematic Name:	6,15-dioxo-9S,11R-dihydroxy-13E-prostenoic acid
RefMet Name:	13,14-Dihydro-6,15-diketo-PGF1alpha
Synonyms:	13,14-dihydro-6,15-diketo-Prostaglandin F1alpha [PubChem Synonyms]
Exact Mass:	370.2355 (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:	C20H34O6
InChIKey:	KBHLXKOKUVJZIS-MKXGPGLRSA-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](CC(=O)CCCCC(=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:	5283033
LIPID MAPS ID:	LMFA03010013
HMDB ID:	HMDB0001979
Chemspider ID:	4446160

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