Metabolomics Structure Database

 
MW REGNO: 2474
Common Name:PGB1
Systematic Name:9-oxo-15S-hydroxy-8(12),13E-prostadienoic acid
RefMet Name:PGB1
Synonyms:Prostaglandin B1 [PubChem Synonyms]
Exact Mass:
336.2301 (neutral)    Calculate m/z:
Formula:C20H32O4
InChIKey:YBHMPNRDOVPQIN-VSOYFRJCSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Prostaglandins [FA0301]
SMILES:CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5280388
LIPID MAPS ID:LMFA03010131
CHEBI ID:27624
HMDB ID:HMDB0002982
KEGG ID:C00959
Chemspider ID:4444076
METLIN ID:408
Plant Metabolite Hub(Pmhub):MS000000471

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

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