Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2398
Common Name:	Tetranor-PGEM
Systematic Name:	11R-hydroxy-9,15-dioxo-2,3,4,5-tetranor-prostan-1,20-dioic acid
RefMet Name:	Tetranor-PGEM
Synonyms:	Tetranor-Prostaglandin EM [PubChem Synonyms]
Exact Mass:	328.1522 (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:	C16H24O7
InChIKey:	ZJAZCYLYLVCSNH-JHJVBQTASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	C(CCC(=O)O)CC(=O)CC[C@@H]1[C@@H](CCC(=O)O)C(=O)C[C@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	161468
LIPID MAPS ID:	LMFA03010032
CHEBI ID:	73965
HMDB ID:	HMDB0253059
Plant Metabolite Hub(Pmhub):	MS000179391

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