Showing metabocard for Methyldopa (BMDB0011754)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:24:03 UTC
Update Date2020-04-22 15:46:19 UTC
BMDB IDBMDB0011754
Secondary Accession Numbers
  • BMDB11754
Metabolite Identification
Common NameMethyldopa
DescriptionMethyldopa, also known as alpha-methyl dopa or AMD, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review a significant number of articles have been published on Methyldopa.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acidChEBI
(S)-(-)-alpha-MethyldopaChEBI
3-Hydroxy-alpha-methyl-L-tyrosineChEBI
Alpha MedopaChEBI
alpha-Methyl dopaChEBI
alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanineChEBI
alpha-Methyl-L-3,4-dihydroxyphenylalanineChEBI
alpha-MethyldihydroxyphenylalanineChEBI
alpha-MethyldopaChEBI
AlphamethyldopaChEBI
AMDChEBI
L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanineChEBI
L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanineChEBI
L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanineChEBI
L-(alpha-MD)ChEBI
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acidChEBI
L-3-(3,4-Dihydroxyphenyl)-2-methylalanineChEBI
L-alpha-Methyl-3,4-dihydroxyphenylalanineChEBI
L-alpha-MethyldopaChEBI
L-Methyl dopaChEBI
Levo-3-(3,4-dihydroxyphenyl)-2-methylalanineChEBI
Methyl-L-dopaChEBI
Methyldopa anhydrousChEBI
MethyldopumChEBI
MetildopaChEBI
AldometKegg
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoateGenerator
(S)-(-)-a-MethyldopaGenerator
(S)-(-)-Α-methyldopaGenerator
3-Hydroxy-a-methyl-L-tyrosineGenerator
3-Hydroxy-α-methyl-L-tyrosineGenerator
a MedopaGenerator
Α medopaGenerator
a-Methyl dopaGenerator
Α-methyl dopaGenerator
a-Methyl-b-(3,4-dihydroxyphenyl)-L-alanineGenerator
Α-methyl-β-(3,4-dihydroxyphenyl)-L-alanineGenerator
a-Methyl-L-3,4-dihydroxyphenylalanineGenerator
Α-methyl-L-3,4-dihydroxyphenylalanineGenerator
a-MethyldihydroxyphenylalanineGenerator
Α-methyldihydroxyphenylalanineGenerator
a-MethyldopaGenerator
Α-methyldopaGenerator
L(-)-b-(3,4-Dihydroxyphenyl)-a-methylalanineGenerator
L(-)-Β-(3,4-dihydroxyphenyl)-α-methylalanineGenerator
L-(-)-a-Methyl-b-(3,4-dihydroxyphenyl)alanineGenerator
L-(-)-Α-methyl-β-(3,4-dihydroxyphenyl)alanineGenerator
L-(a-MD)Generator
L-(Α-MD)Generator
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionateGenerator
L-a-Methyl-3,4-dihydroxyphenylalanineGenerator
L-Α-methyl-3,4-dihydroxyphenylalanineGenerator
L-a-MethyldopaGenerator
L-Α-methyldopaGenerator
(-)-a-MethyldopaHMDB
(-)-alpha-MethyldopaHMDB
(-)-MethyldopaHMDB
2-Methyl-3-(3,4-dihydroxyphenyl)alanineHMDB
3,4-Dihydroxy-2-methylphenylalanine (acd/name 4.0)HMDB
a-Methyl-L-dopaHMDB, Generator
Aldoclor-150HMDB
Aldoclor-250HMDB
AldometilHMDB
Aldoril 15HMDB
Aldoril 25HMDB
Aldoril D30HMDB
Aldoril D50HMDB
alpha-Methyl-L-dopaHMDB, MeSH
apo Methyldopa tab 125MGHMDB
apo Methyldopa tab 250MGHMDB
apo Methyldopa tab 500MGHMDB
apo-MethyldopaHMDB, MeSH
Bayer 1440 LHMDB
BaypresolHMDB
BecantaHMDB
DopametHMDB, MeSH
DopamethyperpaxHMDB
DopatecHMDB
DopegytHMDB, MeSH
GrospiskHMDB
HyperpaxHMDB
HypolagHMDB
L(-)-a-MethylalanineHMDB
L(-)-alpha-MethylalanineHMDB
L-(-)-3-(3,4-Dihydroxyphenyl)-2-methyl-alanineHMDB
L-(-)-a-Methyl-a-methyl-aldominHMDB
L-(-)-alpha-Methyl-alpha-methyl-aldominHMDB
L-a-Methyl-(3, 4-dihydroxyphenyl)alanineHMDB
L-alpha-Methyl-(3, 4-dihydroxyphenyl)alanineHMDB
MedometHMDB
MedopaHMDB
MedopalHMDB
MedoprenHMDB
MethoplainHMDB
Methyldopa 125 tab 125MGHMDB
Methyldopa 250 tabHMDB
Methyldopa 500 tab 500MGHMDB
MethyldopateHMDB, MeSH
Methyldopate HCLHMDB
novo-Medopa tab 125MGHMDB
novo-Medopa tab 250MGHMDB
novo-Medopa tab 500MGHMDB
NovomedopaHMDB
Nu-medopaHMDB, MeSH
Nu-medopa tab 125MGHMDB
Nu-medopa tab 250MGHMDB
Nu-medopa tab 500MGHMDB
PresinolHMDB
PresolisinHMDB
SedometilHMDB
SembrinaHMDB, MeSH
Alphapharm brand OF methyldopaMeSH, HMDB
Apotex brand OF methyldopaMeSH, HMDB
Merck brand OF methyldopaMeSH, HMDB
Nu pharm brand OF methyldopaMeSH, HMDB
DopergitMeSH, HMDB
HydopaMeSH, HMDB
Merck sharp and dohme brand OF methyldopaMeSH, HMDB
Methyldopa orion brandMeSH, HMDB
Nu-pharm brand OF methyldopaMeSH, HMDB
Orion brand OF methyldopaMeSH, HMDB
Rhône poulenc rorer brand OF methyldopaMeSH, HMDB
Rhône-poulenc rorer brand OF methyldopaMeSH, HMDB
DopegitMeSH, HMDB
Methyldopa apotex brandMeSH, HMDB
Methyldopa biopat brandMeSH, HMDB
Methyldopa clonmel brandMeSH, HMDB
Methyldopa merck brandMeSH, HMDB
Nu medopaMeSH, HMDB
alpha Methyl L dopaMeSH, HMDB
alpha MethyldopaMeSH, HMDB
apo MethyldopaMeSH, HMDB
Biopat brand OF methyldopaMeSH, HMDB
Cahill may roberts brand OF methyldopaMeSH, HMDB
Clonmel brand OF methyldopaMeSH, HMDB
MeldopaMeSH, HMDB
Methyldopa alphapharm brandMeSH, HMDB
Methyldopa nu-pharm brandMeSH, HMDB
MethyldopaChEBI
Α-methyl-L-dopaGenerator, HMDB
Chemical FormulaC10H13NO4
Average Molecular Weight211.2145
Monoisotopic Molecular Weight211.084457909
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Traditional Namemethyldopa
CAS Registry Number555-30-6
SMILES
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
InChI Identifier
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
InChI KeyCJCSPKMFHVPWAR-JTQLQIEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • D-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Phenylpropane
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10mg/mL at 25 °CNot Available
LogP-1.79MEYLAN,WM & HOWARD,PH (1995)
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-1.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.79 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-001i-0690000000-f54d986a8144f4a79b82View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-001i-0690000000-f54d986a8144f4a79b82View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xu-4900000000-739bef9b92ae61fa3997View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-03l3-6719300000-8507376d6ae27047f468View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0g5i-2900000000-2d1c0ec9ad93e208b620View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0g5i-2900000000-2d1c0ec9ad93e208b620View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-01p2-3940000000-04fec0e15e79c768fdc7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-2910000000-5ab87bad3301cc12d671View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0wmi-5900000000-8d84c2b3f8d906813668View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0ik9-2900000000-f0762b6c346fb34404e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014s-0910000000-ef3d681f544c504b6f07View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014r-0900000000-a11a3fc0536274091e7cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03y0-0900000000-20bad18343ec957bca95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014r-0900000000-2a78e6a20d8599caab2bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014s-0910000000-db2e7c58eec2a2e9f25eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03y0-0900000000-4ee772845ee32a944db1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0002-1900000000-3efdf92a8af6e42965e2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0002-1900000000-4ba9f4555cda937d3883View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-006t-1900000000-aa6c8ce94351767534b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0002-0900000000-cdcf4d0d2fe21483aac5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0910000000-3bfdb36173438fdd8a17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9b6b615025e3da8f5450View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-4900000000-34dc05f00879ecc053bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0910000000-3bfdb36173438fdd8a17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9b6b615025e3da8f5450View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-4900000000-34dc05f00879ecc053bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4290000000-cdd2c737cabf0ee44d1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9410000000-d1fa6c265dd8ca539a0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007d-6900000000-56bdd61262b97efe050bView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011754
DrugBank IDDB00968
Phenol Explorer Compound IDNot Available
FooDB IDFDB028425
KNApSAcK IDC00040542
Chemspider ID35562
KEGG Compound IDC07194
BioCyc IDALPHA-METHYLDOPA
BiGG IDNot Available
Wikipedia LinkMethyldopa
METLIN IDNot Available
PubChem Compound38853
PDB IDNot Available
ChEBI ID61058
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available