Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37120
Common Name:	L-Dopa
Systematic Name:	(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
RefMet Name:	DOPA
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:	WTDRDQBEARUVNC-LURJTMIESA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6047
CHEBI ID:	15765
HMDB ID:	HMDB0000181
KEGG ID:	C00355
Chemspider ID:	5824
METLIN ID:	42
BMRB ID:	bmse000322
MetaCyc ID:	L-DIHYDROXY-PHENYLALANINE
NP-MRD ID(NMR):	NP0000605
EPA CompTox DB:	DTXCID00549
Plant Metabolite Hub(Pmhub):	MS000000012

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