Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41522
Common Name:	Methyldopa
Systematic Name:	(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
RefMet Name:	Methyldopa
Synonyms:	[PubChem Synonyms]
Exact Mass:	211.0845 (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:	C10H13NO4
InChIKey:	CJCSPKMFHVPWAR-JTQLQIEISA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Phenylpropanoic acids
ClassyFire subclass:	Phenylpropanoic acids
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	38853
CHEBI ID:	61058
HMDB ID:	HMDB0011754
KEGG ID:	C07194
Chemspider ID:	35562
EPA CompTox DB:	DTXCID30196662
Plant Metabolite Hub(Pmhub):	MS000019476

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	193.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.78 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	0.73
Molar Refractivity:	54.22
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.