Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199706
Common Name:	6-Bromotryptophan
Systematic Name:	(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid
RefMet Name:	6-Bromotryptophan
Synonyms:	6-BROMO-L-TRYPTOPHAN [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:	OAORYCZPERQARS-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indolyl carboxylic acids and derivatives
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives
SMILES:	c1cc2c(C[C@@H](C(=O)O)N)c[nH]c2cc1Br
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9856996
CHEBI ID:	47276
HMDB ID:	HMDB0242168
Chemspider ID:	8032696

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