Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51583
Common Name:	N-hydroxy-L-tyrosine
Systematic Name:	N-hydroxy-L-tyrosine
RefMet Name:	N-Hydroxy-tyrosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	197.0688 (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:	C9H11NO4
InChIKey:	CNIUEVQJABPUIJ-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:	Tyrosine and derivatives [C0004319]
SMILES:	c1cc(ccc1C[C@@H](C(=O)O)NO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	174052
CHEBI ID:	28089
HMDB ID:	HMDB0038750

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	176.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.79 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	0.82
Molar Refractivity:	48.53
Fraction sp3 Carbons:	0.22
sp3 Carbons:	2

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