Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2385
Common Name:	PGB2
Systematic Name:	15S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acid
RefMet Name:	PGB2
Synonyms:	Prostaglandin B2 [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:	PRFXRIUZNKLRHM-HKVRTXJWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280881
LIPID MAPS ID:	LMFA03010018
CHEBI ID:	28099
HMDB ID:	HMDB0004236
KEGG ID:	C05954
Plant Metabolite Hub(Pmhub):	MS000014725

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