Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54450
Common Name:	L-4-hydroxyphenylglycine
Systematic Name:	(2S)-amino(4-hydroxyphenyl)acetic acid
RefMet Name:	4-Hydroxyphenylglycine
Synonyms:	(2S)-amino(4-hydroxyphenyl)ethanoic acid; L-4-Hydroxyphenylglycine [PubChem Synonyms]
Exact Mass:	167.0582 (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:	C8H9NO3
InChIKey:	LJCWONGJFPCTTL-ZETCQYMHSA-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:	Alpha amino acids [C0002404]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1[C@@H](C(=O)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36143
CHEBI ID:	31755
HMDB ID:	HMDB0244973
KEGG ID:	C12323
BMRB ID:	bmse000629
NP-MRD ID(NMR):	NP0002823

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