RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136361
RefMet name	Methyldopa
Systematic name	(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	211.084459 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H13NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41522 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey	CJCSPKMFHVPWAR-JTQLQIEISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Methyldopa in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Methyldopa
External Links
Pubchem CID	38853
ChEBI ID	61058
KEGG ID	C07194
HMDB ID	HMDB0011754
Chemspider ID	35562
EPA CompTox	DTXCID30196662
Spectral data for Methyldopa standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)