Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78555
Common Name:	Sulfotyrosine
Systematic Name:	(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid
RefMet Name:	Sulfotyrosine
Synonyms:	L-Tyrosine O-sulfate; Tyrosine sulfate; O-sulfo-L-tyrosine [PubChem Synonyms]
Exact Mass:	261.0307 (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:	C9H11NO6S
InChIKey:	CIQHWLTYGMYQQR-QMMMGPOBSA-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:	Amino acids and derivatives [C0000347]
SMILES:	c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	514186
CHEBI ID:	46215
HMDB ID:	HMDB0155722
Chemspider ID:	448617

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