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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-03-17 14:11:07 UTC

Update Date

2021-09-14 15:20:32 UTC

HMDB ID

HMDB0011754

Secondary Accession Numbers

HMDB11754

Metabolite Identification

Common Name

Methyldopa

Description

Methyldopa or alpha-methyldopa (brand names Aldomet, Apo-Methyldopa, Dopamet, Novomedopa) is a centrally-acting adrenergic antihypertensive medication. Its use is now deprecated following introduction of alternative safer classes of agents. However it continues to have a role in otherwise difficult to treat hypertension and gestational hypertension (formerly known as pregnancy-induced hypertension). Methyldopa is an aromatic-amino-acid decarboxylase inhibitor in animals and in man. Only methyldopa, the L-isomer of alpha-methyldopa, has the ability to inhibit dopa decarboxylase and to deplete animal tissues of norepinephrine. In man the antihypertensive activity appears to be due solely to the L-isomer. About twice the dose of the racemate (DL-alpha-methyldopa) is required for equal antihypertensive effect. Methyldopa has no direct effect on cardiac function and usually does not reduce glomerular filtration rate, renal blood flow, or filtration fraction. Cardiac output usually is maintained without cardiac acceleration. In some patients the heart rate is slowed. Normal or elevated plasma renin activity may decrease in the course of methyldopa therapy. Methyldopa reduces both supine and standing blood pressure. Methyldopa usually produces highly effective lowering of the supine pressure with infrequent symptomatic postural hypotension. Exercise hypotension and diurnal blood pressure variations rarely occur. Methyldopa, in its active metabolite form, is a central alpha-2 receptor agonist. Using methyldopa leads to alpha-2 receptor-negative feedback to sympathetic nervous system (SNS) (centrally and peripherally), allowing peripheral sympathetic nervous system tone to decrease. Such activity leads to a decrease in total peripheral resistance (TPR) and cardiac output. When introduced it was a mainstay of antihypertensive therapy, but its use has declined, with increased use of other safer classes of agents. One of its important present-day uses is in the management of pregnancy-induced hypertension, as it is relatively safe in pregnancy compared to other antihypertensive drugs (Wikipedia ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 01121421192D          

 15 15  0  0  0  0            999 V2000
    9.7846   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9279   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -5.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -4.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  2  0  0  0  0
  2 12  1  0  0  0  0
 12  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  6  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0011754

> <DATABASE_NAME>
hmdb

> <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_KEY>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73358916638329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.791399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JAN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-14         0                                  
HETATM    1  C   UNK     0      18.265  -7.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.265  -9.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.932  -7.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.932  -9.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.598  -7.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.933  -7.181   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.933  -5.641   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.599  -7.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.265  -7.181   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.266  -7.951   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.931 -10.261   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.598 -10.261   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.598 -11.801   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.829  -9.284   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.369  -9.284   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1   11   12                                                  
CONECT    3    9    4    5                                                  
CONECT    4    3   12                                                       
CONECT    5    1    3                                                       
CONECT    6    7    8   10                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14   15                                             
CONECT    9    3    8                                                       
CONECT   10    6                                                            
CONECT   11    2                                                            
CONECT   12    2    4   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0011754
HETATM    1  C1  UNL     1      -1.401  -0.295   1.605  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.853  -0.005   0.182  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.658  -1.147  -0.669  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.976   1.111  -0.374  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.431   0.671  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.944   0.022  -1.464  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.250  -0.423  -1.536  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.079  -0.205  -0.449  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.403  -0.614  -0.426  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.577   0.443   0.658  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.416   0.657   1.742  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.265   0.887   0.722  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.269   0.383   0.212  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.598   1.380   0.924  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.196  -0.333  -0.522  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.434   0.675   2.150  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.062  -1.002   2.113  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.381  -0.705   1.636  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.217  -0.987  -1.537  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.827  -2.057  -0.220  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.285   1.268  -1.431  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.112   2.048   0.221  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.290  -0.148  -2.314  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.627  -0.932  -2.415  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.817  -1.099  -1.229  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.378   0.360   1.757  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.861   1.396   1.583  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.068  -1.349  -0.557  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   13
CONECT    3   19   20
CONECT    4    5   21   22
CONECT    5    6    6   12
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   10
CONECT    9   25
CONECT   10   11   12   12
CONECT   11   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid	ChEBI
(S)-(-)-alpha-Methyldopa	ChEBI
3-Hydroxy-alpha-methyl-L-tyrosine	ChEBI
Alpha Medopa	ChEBI
alpha-Methyl dopa	ChEBI
alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine	ChEBI
alpha-Methyl-L-3,4-dihydroxyphenylalanine	ChEBI
alpha-Methyldihydroxyphenylalanine	ChEBI
alpha-Methyldopa	ChEBI
Alphamethyldopa	ChEBI
AMD	ChEBI
L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine	ChEBI
L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine	ChEBI
L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine	ChEBI
L-(alpha-MD)	ChEBI
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid	ChEBI
L-3-(3,4-Dihydroxyphenyl)-2-methylalanine	ChEBI
L-alpha-Methyl-3,4-dihydroxyphenylalanine	ChEBI
L-alpha-Methyldopa	ChEBI
L-Methyl dopa	ChEBI
Levo-3-(3,4-dihydroxyphenyl)-2-methylalanine	ChEBI
Methyl-L-dopa	ChEBI
Methyldopa anhydrous	ChEBI
Methyldopum	ChEBI
Metildopa	ChEBI
Aldomet	Kegg
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate	Generator
(S)-(-)-a-Methyldopa	Generator
(S)-(-)-Α-methyldopa	Generator
3-Hydroxy-a-methyl-L-tyrosine	Generator
3-Hydroxy-α-methyl-L-tyrosine	Generator
a Medopa	Generator
Α medopa	Generator
a-Methyl dopa	Generator
Α-methyl dopa	Generator
a-Methyl-b-(3,4-dihydroxyphenyl)-L-alanine	Generator
Α-methyl-β-(3,4-dihydroxyphenyl)-L-alanine	Generator
a-Methyl-L-3,4-dihydroxyphenylalanine	Generator
Α-methyl-L-3,4-dihydroxyphenylalanine	Generator
a-Methyldihydroxyphenylalanine	Generator
Α-methyldihydroxyphenylalanine	Generator
a-Methyldopa	Generator
Α-methyldopa	Generator
L(-)-b-(3,4-Dihydroxyphenyl)-a-methylalanine	Generator
L(-)-Β-(3,4-dihydroxyphenyl)-α-methylalanine	Generator
L-(-)-a-Methyl-b-(3,4-dihydroxyphenyl)alanine	Generator
L-(-)-Α-methyl-β-(3,4-dihydroxyphenyl)alanine	Generator
L-(a-MD)	Generator
L-(Α-MD)	Generator
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionate	Generator
L-a-Methyl-3,4-dihydroxyphenylalanine	Generator
L-Α-methyl-3,4-dihydroxyphenylalanine	Generator
L-a-Methyldopa	Generator
L-Α-methyldopa	Generator
(-)-a-Methyldopa	HMDB
(-)-alpha-Methyldopa	HMDB
(-)-Methyldopa	HMDB
2-Methyl-3-(3,4-dihydroxyphenyl)alanine	HMDB
3,4-Dihydroxy-2-methylphenylalanine (acd/name 4.0)	HMDB
a-Methyl-L-dopa	HMDB, Generator
Aldoclor-150	HMDB
Aldoclor-250	HMDB
Aldometil	HMDB
Aldoril 15	HMDB
Aldoril 25	HMDB
Aldoril D30	HMDB
Aldoril D50	HMDB
alpha-Methyl-L-dopa	HMDB, MeSH
apo Methyldopa tab 125MG	HMDB
apo Methyldopa tab 250MG	HMDB
apo Methyldopa tab 500MG	HMDB
apo-Methyldopa	HMDB, MeSH
Bayer 1440 L	HMDB
Baypresol	HMDB
Becanta	HMDB
Dopamet	HMDB, MeSH
Dopamethyperpax	HMDB
Dopatec	HMDB
Dopegyt	HMDB, MeSH
Grospisk	HMDB
Hyperpax	HMDB
Hypolag	HMDB
L(-)-a-Methylalanine	HMDB
L(-)-alpha-Methylalanine	HMDB
L-(-)-3-(3,4-Dihydroxyphenyl)-2-methyl-alanine	HMDB
L-(-)-a-Methyl-a-methyl-aldomin	HMDB
L-(-)-alpha-Methyl-alpha-methyl-aldomin	HMDB
L-a-Methyl-(3, 4-dihydroxyphenyl)alanine	HMDB
L-alpha-Methyl-(3, 4-dihydroxyphenyl)alanine	HMDB
Medomet	HMDB
Medopa	HMDB
Medopal	HMDB
Medopren	HMDB
Methoplain	HMDB
Methyldopa 125 tab 125MG	HMDB
Methyldopa 250 tab	HMDB
Methyldopa 500 tab 500MG	HMDB
Methyldopate	HMDB, MeSH
Methyldopate HCL	HMDB
novo-Medopa tab 125MG	HMDB
novo-Medopa tab 250MG	HMDB
novo-Medopa tab 500MG	HMDB
Novomedopa	HMDB
Nu-medopa	HMDB, MeSH
Nu-medopa tab 125MG	HMDB
Nu-medopa tab 250MG	HMDB
Nu-medopa tab 500MG	HMDB
Presinol	HMDB
Presolisin	HMDB
Sedometil	HMDB
Sembrina	HMDB, MeSH
Alphapharm brand OF methyldopa	MeSH, HMDB
Apotex brand OF methyldopa	MeSH, HMDB
Merck brand OF methyldopa	MeSH, HMDB
Nu pharm brand OF methyldopa	MeSH, HMDB
Dopergit	MeSH, HMDB
Hydopa	MeSH, HMDB
Merck sharp and dohme brand OF methyldopa	MeSH, HMDB
Methyldopa orion brand	MeSH, HMDB
Nu-pharm brand OF methyldopa	MeSH, HMDB
Orion brand OF methyldopa	MeSH, HMDB
Rhône poulenc rorer brand OF methyldopa	MeSH, HMDB
Rhône-poulenc rorer brand OF methyldopa	MeSH, HMDB
Dopegit	MeSH, HMDB
Methyldopa apotex brand	MeSH, HMDB
Methyldopa biopat brand	MeSH, HMDB
Methyldopa clonmel brand	MeSH, HMDB
Methyldopa merck brand	MeSH, HMDB
Nu medopa	MeSH, HMDB
alpha Methyl L dopa	MeSH, HMDB
alpha Methyldopa	MeSH, HMDB
apo Methyldopa	MeSH, HMDB
Biopat brand OF methyldopa	MeSH, HMDB
Cahill may roberts brand OF methyldopa	MeSH, HMDB
Clonmel brand OF methyldopa	MeSH, HMDB
Meldopa	MeSH, HMDB
Methyldopa alphapharm brand	MeSH, HMDB
Methyldopa nu-pharm brand	MeSH, HMDB
Methyldopa	ChEBI
Α-methyl-L-dopa	Generator, HMDB

Chemical Formula

C₁₀H₁₃NO₄

Average Molecular Weight

211.2145

Monoisotopic Molecular Weight

211.084457909

IUPAC Name

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

Traditional Name

methyldopa

CAS Registry Number

555-30-6

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 Key

CJCSPKMFHVPWAR-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:61058 )
L-tyrosine derivative (CHEBI:61058 )

Ontology

Urine (PMID: 19212411)

Cellular substructure

Cytoplasm (HMDB: HMDB0011754)
Extracellular (HMDB: HMDB0011754)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011754)

Source

Exogenous

Exogenous (HMDB: HMDB0011754)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0011754)

Plant

Plant (HMDB: HMDB0011754)

Process

Naturally occurring process

Biological process

Biochemical pathway

Prostate cancer (HMDB: HMDB0011754)

Role

Industrial application

Pharmaceutical industry

Antihypertensive (HMDB: HMDB0011754)
Peripheral nervous system drug (HMDB: HMDB0011754)

Antihypertensive agent (HMDB: HMDB0011754)
Alpha-adrenergic agonist (HMDB: HMDB0011754)
Sympatholytic agent (HMDB: HMDB0011754)

Biological role

Hapten (HMDB: HMDB0011754)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10 at 25 °C	Not Available
LogP	-1.79	MEYLAN,WM & HOWARD,PH (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	147.554	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001382

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.26 g/L	ALOGPS
logP	-2	ALOGPS
logP	-1.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.79 m³·mol⁻¹	ChemAxon
Polarizability	20.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.858	31661259
DarkChem	[M-H]-	146.79	31661259
DeepCCS	[M+H]+	145.98	30932474
DeepCCS	[M-H]-	143.585	30932474
DeepCCS	[M-2H]-	176.79	30932474
DeepCCS	[M+Na]+	151.937	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	145.9	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyldopa	C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	3388.4	Standard polar	33892256
Methyldopa	C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	1993.5	Standard non polar	33892256
Methyldopa	C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	2055.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyldopa,1TMS,isomer #1	C[C@](N)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	2081.1	Semi standard non polar	33892256
Methyldopa,1TMS,isomer #2	C[C@](N)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	2058.6	Semi standard non polar	33892256
Methyldopa,1TMS,isomer #3	C[C@](N)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	2109.0	Semi standard non polar	33892256
Methyldopa,1TMS,isomer #4	C[C@@](CC1=CC=C(O)C(O)=C1)(N[Si](C)(C)C)C(=O)O	2201.4	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #1	C[C@](N)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2042.6	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #2	C[C@](N)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2033.3	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #3	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(N[Si](C)(C)C)C(=O)O	2120.8	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #4	C[C@](N)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2016.4	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #5	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O	2084.6	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #6	C[C@@](CC1=CC=C(O)C(O)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2131.5	Semi standard non polar	33892256
Methyldopa,2TMS,isomer #7	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2333.0	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #1	C[C@](N)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2063.2	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #2	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O	2111.8	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #3	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2082.0	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #4	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2274.7	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #5	C[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2056.4	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #6	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2264.2	Semi standard non polar	33892256
Methyldopa,3TMS,isomer #7	C[C@](CC1=CC=C(O)C(O)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2290.5	Semi standard non polar	33892256
Methyldopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2114.7	Semi standard non polar	33892256
Methyldopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2115.0	Standard non polar	33892256
Methyldopa,4TMS,isomer #1	C[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2150.7	Standard polar	33892256
Methyldopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2300.3	Semi standard non polar	33892256
Methyldopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2212.3	Standard non polar	33892256
Methyldopa,4TMS,isomer #2	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2378.5	Standard polar	33892256
Methyldopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2285.1	Semi standard non polar	33892256
Methyldopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2267.9	Standard non polar	33892256
Methyldopa,4TMS,isomer #3	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2289.7	Standard polar	33892256
Methyldopa,4TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2276.8	Semi standard non polar	33892256
Methyldopa,4TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2288.0	Standard non polar	33892256
Methyldopa,4TMS,isomer #4	C[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2328.8	Standard polar	33892256
Methyldopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2373.6	Semi standard non polar	33892256
Methyldopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2246.2	Standard non polar	33892256
Methyldopa,5TMS,isomer #1	C[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2162.3	Standard polar	33892256
Methyldopa,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(N)C(=O)O)C=C1O	2343.4	Semi standard non polar	33892256
Methyldopa,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](C)(N)C(=O)O)=CC=C1O	2324.1	Semi standard non polar	33892256
Methyldopa,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@](C)(N)CC1=CC=C(O)C(O)=C1	2368.1	Semi standard non polar	33892256
Methyldopa,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O	2453.6	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@](C)(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2574.8	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](C)(N)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2574.7	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2667.6	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@](C)(N)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2536.3	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2648.1	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2676.6	Semi standard non polar	33892256
Methyldopa,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@](C)(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2772.1	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@](C)(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2752.7	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2815.0	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2847.6	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3009.4	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2782.0	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C[C@@](C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2998.2	Semi standard non polar	33892256
Methyldopa,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.4	Semi standard non polar	33892256
Methyldopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3012.3	Semi standard non polar	33892256
Methyldopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2851.4	Standard non polar	33892256
Methyldopa,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2613.2	Standard polar	33892256
Methyldopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.8	Semi standard non polar	33892256
Methyldopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.3	Standard non polar	33892256
Methyldopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.4	Standard polar	33892256
Methyldopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3220.9	Semi standard non polar	33892256
Methyldopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2936.4	Standard non polar	33892256
Methyldopa,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@](C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2725.7	Standard polar	33892256
Methyldopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.6	Semi standard non polar	33892256
Methyldopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.6	Standard non polar	33892256
Methyldopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2687.3	Standard polar	33892256
Methyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3408.0	Semi standard non polar	33892256
Methyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.9	Standard non polar	33892256
Methyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@](C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyldopa GC-EI-TOF (Non-derivatized)	splash10-001i-0690000000-f54d986a8144f4a79b82	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyldopa GC-EI-TOF (Non-derivatized)	splash10-001i-0690000000-f54d986a8144f4a79b82	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldopa GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-4900000000-739bef9b92ae61fa3997	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldopa GC-MS (3 TMS) - 70eV, Positive	splash10-03l3-6719300000-8507376d6ae27047f468	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldopa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa LC-ESI-qTof , Positive-QTOF	splash10-0g5i-2900000000-2d1c0ec9ad93e208b620	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa , positive-QTOF	splash10-0g5i-2900000000-2d1c0ec9ad93e208b620	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 15V, Negative-QTOF	splash10-01p2-3940000000-04fec0e15e79c768fdc7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 30V, Negative-QTOF	splash10-0002-2910000000-5ab87bad3301cc12d671	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 90V, Positive-QTOF	splash10-0wmi-5900000000-8d84c2b3f8d906813668	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 75V, Positive-QTOF	splash10-0ik9-2900000000-f0762b6c346fb34404e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 15V, Positive-QTOF	splash10-014s-0910000000-ef3d681f544c504b6f07	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 30V, Positive-QTOF	splash10-014r-0900000000-a11a3fc0536274091e7c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 60V, Positive-QTOF	splash10-03y0-0900000000-20bad18343ec957bca95	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 45V, Positive-QTOF	splash10-014r-0900000000-2a78e6a20d8599caab2b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 15V, Positive-QTOF	splash10-014s-0910000000-db2e7c58eec2a2e9f25e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 60V, Positive-QTOF	splash10-03y0-0900000000-4ee772845ee32a944db1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 60V, Positive-QTOF	splash10-0002-1900000000-3efdf92a8af6e42965e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 60V, Negative-QTOF	splash10-0002-1900000000-4ba9f4555cda937d3883	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 45V, Negative-QTOF	splash10-006t-1900000000-aa6c8ce94351767534b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyldopa 75V, Negative-QTOF	splash10-0002-0900000000-cdcf4d0d2fe21483aac5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 10V, Positive-QTOF	splash10-014i-0910000000-3bfdb36173438fdd8a17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 20V, Positive-QTOF	splash10-014i-0900000000-9b6b615025e3da8f5450	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 40V, Positive-QTOF	splash10-0600-4900000000-34dc05f00879ecc053bf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 10V, Positive-QTOF	splash10-014i-0910000000-3bfdb36173438fdd8a17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 20V, Positive-QTOF	splash10-014i-0900000000-9b6b615025e3da8f5450	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 40V, Positive-QTOF	splash10-0600-4900000000-34dc05f00879ecc053bf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 10V, Negative-QTOF	splash10-03di-4290000000-cdd2c737cabf0ee44d1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 20V, Negative-QTOF	splash10-000i-9410000000-d1fa6c265dd8ca539a0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldopa 40V, Negative-QTOF	splash10-007d-6900000000-56bdd61262b97efe050b	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.5 (0.0-1.0) umol/mmol creatinine	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

DrugBank ID

DB00968

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Methyldopa

METLIN ID

Not Available

PubChem Compound

38853

PDB ID

Not Available

ChEBI ID

61058

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Iyer KS, Thampuran RV: Beta blockade and anticonvulsant activity of propranolol. Indian J Physiol Pharmacol. 1978 Jul-Sep;22(3):293-6. [PubMed:721251 ]

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Methyldopa → (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Methyldopa → 6-{5-[(2S)-2-amino-2-carboxy-2-methylethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Methyldopa → 6-{4-[(2R)-2-amino-2-carboxy-2-methylethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Methyldopa → (2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid	details

Showing metabocard for Methyldopa (HMDB0011754)

MOL for HMDB0011754 (Methyldopa)

3D MOL for HMDB0011754 (Methyldopa)

3D SDF for HMDB0011754 (Methyldopa)

3D-SDF for HMDB0011754 (Methyldopa)

PDB for HMDB0011754 (Methyldopa)

3D PDB for HMDB0011754 (Methyldopa)

SMILES for HMDB0011754 (Methyldopa)

INCHI for HMDB0011754 (Methyldopa)

Structure for HMDB0011754 (Methyldopa)

3D Structure for HMDB0011754 (Methyldopa)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions