Metabolomics Structure Database

 
MW REGNO: 78979
Common Name:Thr-Asp
Systematic Name:L-Threonyl-L-aspartic acid
RefMet Name:Thr-Asp
Synonyms:Threonyl-aspartic acid [PubChem Synonyms]
Exact Mass:
234.0852 (neutral)    Calculate m/z:
Formula:C8H14N2O6
InChIKey:IOWJRKAVLALBQB-IWGUZYHVSA-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[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7016067
CHEBI ID:74854
HMDB ID:HMDB0029057
Plant Metabolite Hub(Pmhub):MS000241042

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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