Metabolomics Structure Database

 
MW REGNO: 86731
Common Name:Val-Asp-Ser
Systematic Name:L-Valyl-L-aspartyl-L-serine
RefMet Name:Val-Asp-Ser
Synonyms:Valyl-aspartyl-serine [PubChem Synonyms]
Exact Mass:
319.1380 (neutral)    Calculate m/z:
Formula:C12H21N3O7
InChIKey:YODDULVCGFQRFZ-ZKWXMUAHSA-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:Tripeptides
SMILES:CC(C)[C@@H](N)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CO)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:60163825
CHEBI ID:166128

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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