Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43062
Common Name:	Metyrosine
Systematic Name:	(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
RefMet Name:	Metyrosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	195.0895 (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:	C10H13NO3
InChIKey:	NHTGHBARYWONDQ-JTQLQIEISA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	C[C@](Cc1ccc(cc1)O)(C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441350
CHEBI ID:	6912
HMDB ID:	HMDB0014903
KEGG ID:	C07921
Chemspider ID:	390103
MetaCyc ID:	ALPHA-METHYL-TYROSINE
EPA CompTox DB:	DTXCID20209290
Plant Metabolite Hub(Pmhub):	MS000019703

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	185.11 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.55 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	1.02
Molar Refractivity:	52.55
Fraction sp3 Carbons:	0.30
sp3 Carbons:	3

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