Metabolomics Structure Database

 
MW REGNO: 78722
Common Name:Asp-Glu
Systematic Name:L-Aspartyl-L-glutamic acid
RefMet Name:Asp-Glu
Synonyms:Aspartyl-glutamic acid [PubChem Synonyms]
Exact Mass:
262.0801 (neutral)    Calculate m/z:
Formula:C9H14N2O7
InChIKey:CKAJHWFHHFSCDT-WHFBIAKZSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Dipeptides [C0004830]
SMILES:C(CC(=O)O)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:151403
CHEBI ID:73828
HMDB ID:HMDB0028752
Plant Metabolite Hub(Pmhub):MS000008058

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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