Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2374
Common Name:	PGD2
Systematic Name:	9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoic acid
RefMet Name:	PGD2
Synonyms:	Prostaglandin D2; 11-Dehydroprostaglandin F2-alpha; 11-Dehydroprostaglandin F2alpha; (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate [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:	BHMBVRSPMRCCGG-OUTUXVNYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[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:	448457
LIPID MAPS ID:	LMFA03010004
CHEBI ID:	15555
HMDB ID:	HMDB0001403
KEGG ID:	C00696
Chemspider ID:	395250
METLIN ID:	6221
MetaCyc ID:	5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O
NP-MRD ID(NMR):	NP0000634
Marine Natural Products DB:	CMNPD6378
Plant Metabolite Hub(Pmhub):	MS000008780

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