Metabolomics Structure Database

 
MW REGNO: 81013
Common Name:Cys-Trp-Trp
Systematic Name:L-Cysteinyl-L-tryptophanyl-L-tryptophan
RefMet Name:Cys-Trp-Trp
Synonyms:Cysteinyl-tryptophanyl-tryptophan [PubChem Synonyms]
Exact Mass:
493.1784 (neutral)    Calculate m/z:
Formula:C25H27N5O4S
InChIKey:UEMWZFHQKFYFKZ-NYVOZVTQSA-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:N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:71471629
CHEBI ID:161774

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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