Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78528
Common Name:	5-Bromo-DL-tryptophan
Systematic Name:	2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
RefMet Name:	5-Bromo-tryptophan
Synonyms:	5-Bromotryptophan [PubChem Synonyms]
Exact Mass:	282.0004 (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:	C11H11BrN2O2
InChIKey:	KZDNJQUJBMDHJW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
SMILES:	c1cc2c(cc1Br)c(CC(C(=O)O)N)c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	96735
CHEBI ID:	133686
Chemspider ID:	87339

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