Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87144
Common Name:	N-Acetyl-L-tryptophan
Systematic Name:	(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
RefMet Name:	N-Acetyl-tryptophan
Synonyms:	N-Acetyl-tryptophan [PubChem Synonyms]
Exact Mass:	246.1004 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H14N2O3
InChIKey:	DZTHIGRZJZPRDV-LBPRGKRZSA-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:	N-acyl-L-alpha-amino acids [C0004148]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	700653
CHEBI ID:	74640
HMDB ID:	HMDB0013713
Chemspider ID:	610602
Plant Metabolite Hub(Pmhub):	MS000000643

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