Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2412
Common Name:	15-deoxy-delta-12,14-PGD2
Systematic Name:	9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid
RefMet Name:	15-Deoxy-delta-12,14-PGD2
Synonyms:	15-deoxy-delta-12,14-Prostaglandin D2; 15-deoxy-PGD2 [PubChem Synonyms]
Exact Mass:	334.2144 (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:	C20H30O4
InChIKey:	QUGBPWLPAUHDTI-PLGLXCLHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC/C=C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)[C@H](CC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283052
LIPID MAPS ID:	LMFA03010051
HMDB ID:	HMDB0062298

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