Metabolomics Structure Database

 
MW REGNO: 78712
Common Name:Asn-Thr
Systematic Name:L-Asparaginyl-L-threonine
RefMet Name:Asn-Thr
Synonyms:Asparaginyl-threonine [PubChem Synonyms]
Exact Mass:
233.1012 (neutral)    Calculate m/z:
Formula:C8H15N3O5
InChIKey:VBKIFHUVGLOJKT-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)O)NC(=O)[C@H](CC(=O)N)N)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:145453489
CHEBI ID:157798
HMDB ID:HMDB0028741
Plant Metabolite Hub(Pmhub):MS000241670

Calculated physicochemical properties:

No data available

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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