Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2494
Common Name:	PGD2-EA
Systematic Name:	N-(9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoyl)-ethanolamine
RefMet Name:	PGD2-EA
Synonyms:	Prostaglandin D2-EA; Prostamide-D2; PMD2 [PubChem Synonyms]
Exact Mass:	395.2672 (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:	C22H37NO5
InChIKey:	KEYDJKSQFDUAGF-YIRKRNQHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCO)[C@H](CC1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283120
LIPID MAPS ID:	LMFA03010152
CHEBI ID:	85174
HMDB ID:	HMDB0013629
Plant Metabolite Hub(Pmhub):	MS000240385

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