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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:56:50 UTC

Update Date

2021-09-14 14:57:31 UTC

HMDB ID

HMDB0060747

Secondary Accession Numbers

HMDB60747

Metabolite Identification

Common Name

3-O-Methyl-a-methyldopa

Description

3-O-Methyl-a-methyldopa is a metabolite of methyldopa. Methyldopa (-α-Methyl-3,4-dihydroxyphenylalanine; Aldomet, Aldoril, Dopamet, Dopegyt, etc. ) is an alpha-adrenergic agonist (selective for α2-adrenergic receptors) psychoactive drug used as a sympatholytic or antihypertensive. Its use is now mostly deprecated following the introduction of alternative safer classes of agents. However, it continues to have a role in otherwise difficult to treat hypertension and gestational hypertension (also known as pregnancy-induced hypertension). (Wikipedia )

Structure

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


  Mrv0541 07041311562D          

 15 15  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 11  1  6  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060747

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.967169762130823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-1.6462719247074558

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067630231890497

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7533966175828115

> <JCHEM_PKA_STRONGEST_BASIC>
9.330820827231552

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
53.56040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxytyrosine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    6    9                                                       
CONECT    6    2    4    5                                                  
CONECT    7    4   10   11                                                  
CONECT    8    3    9   12                                                  
CONECT    9    5    8   15                                                  
CONECT   10    7   13   14                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060747
HETATM    1  C1  UNL     1      -2.873   1.790  -1.541  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.211   0.664  -0.755  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.227  -0.199  -0.292  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.891  -0.009  -0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.109  -0.845  -0.123  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.549  -0.634  -0.423  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.202   0.226   0.658  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.584   1.514   0.755  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.649   0.379   0.377  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.378  -0.638   0.254  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.185   1.651   0.252  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.255  -1.951   0.653  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.569  -2.154   0.934  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.566  -1.289   0.471  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.891  -1.535   0.782  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.730   2.492  -1.597  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.026   2.352  -1.051  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.559   1.458  -2.571  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.583   0.849  -1.172  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.032  -1.625  -0.481  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.610  -0.065  -1.364  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.121  -0.368   1.592  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.022   2.153   1.421  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.293   1.922  -0.137  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.180   1.819   0.176  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.498  -2.630   1.021  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.894  -3.006   1.537  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.138  -2.323   1.334  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24
CONECT    9   10   10   11
CONECT   11   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-3-(4-Hydroxy-3-methoxyphenyl)-alanine	ChEBI
3-Methoxytyrosine	HMDB
3-Methoxytyrosine, (D-tyr)-isomer	HMDB
3-Methoxytyrosine, (L-tyr)-isomer, alpha-(14)C-labeled	HMDB
3-Methoxytyrosine, (DL-tyr)-isomer	HMDB
3-Methoxytyrosine, (L-tyr)-isomer	HMDB
L-3-Methoxytyrosine	HMDB
3-Methoxydopa	MeSH
3-O-Methyl-dopa	MeSH
3-O-MethylDOPA	MeSH
3-OMD CPD	MeSH

Chemical Formula

C₁₀H₁₃NO₄

Average Molecular Weight

211.2145

Monoisotopic Molecular Weight

211.084457909

IUPAC Name

(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Traditional Name

3-methoxytyrosine

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1

InChI Identifier

InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

InChI Key

PFDUUKDQEHURQC-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Methoxyphenol
L-alpha-amino acid
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Phenol
Alkyl aryl ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Amino acid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:82913 )
L-tyrosine derivative (CHEBI:82913 )
monomethoxybenzene (CHEBI:82913 )

Ontology

Not Available

Kidney (HMDB: HMDB0060747)
Liver (HMDB: HMDB0060747)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060747)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060747)

Cellular substructure

Cytoplasm (HMDB: HMDB0060747)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	153.267	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001756
[M+H]+	Not Available	158.733	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001756

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.96 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.56 m³·mol⁻¹	ChemAxon
Polarizability	20.97 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]+	149.084	31661259
DarkChem	[M-H]-	149.556	31661259
DeepCCS	[M+H]+	152.71	30932474
DeepCCS	[M-H]-	150.352	30932474
DeepCCS	[M-2H]-	183.238	30932474
DeepCCS	[M+Na]+	158.804	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methyl-a-methyldopa	COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1	3268.7	Standard polar	33892256
3-O-Methyl-a-methyldopa	COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1	2015.5	Standard non polar	33892256
3-O-Methyl-a-methyldopa	COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1	2004.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methyl-a-methyldopa,1TMS,isomer #1	COC1=CC(C[C@H](N)C(=O)O)=CC=C1O[Si](C)(C)C	2062.0	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,1TMS,isomer #2	COC1=CC(C[C@H](N)C(=O)O[Si](C)(C)C)=CC=C1O	1974.0	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,1TMS,isomer #3	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O)=CC=C1O	2078.8	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TMS,isomer #1	COC1=CC(C[C@H](N)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2031.5	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TMS,isomer #2	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2089.9	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TMS,isomer #3	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2039.0	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TMS,isomer #4	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2203.5	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2058.6	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2104.9	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2334.7	Standard polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2213.5	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2163.7	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2482.6	Standard polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2185.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2253.8	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2511.8	Standard polar	33892256
3-O-Methyl-a-methyldopa,4TMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2266.8	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,4TMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2212.5	Standard non polar	33892256
3-O-Methyl-a-methyldopa,4TMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2263.9	Standard polar	33892256
3-O-Methyl-a-methyldopa,1TBDMS,isomer #1	COC1=CC(C[C@H](N)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2314.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,1TBDMS,isomer #2	COC1=CC(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2234.0	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,1TBDMS,isomer #3	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2342.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TBDMS,isomer #1	COC1=CC(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2523.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TBDMS,isomer #2	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2580.5	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TBDMS,isomer #3	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2513.9	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,2TBDMS,isomer #4	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2683.1	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2760.3	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2723.0	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #1	COC1=CC(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2695.9	Standard polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2948.2	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2773.6	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #2	COC1=CC(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2758.4	Standard polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2894.9	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2858.3	Standard non polar	33892256
3-O-Methyl-a-methyldopa,3TBDMS,isomer #3	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2766.0	Standard polar	33892256
3-O-Methyl-a-methyldopa,4TBDMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3162.1	Semi standard non polar	33892256
3-O-Methyl-a-methyldopa,4TBDMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2964.4	Standard non polar	33892256
3-O-Methyl-a-methyldopa,4TBDMS,isomer #1	COC1=CC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2689.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopa GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-3900000000-77ff6cac3b58ca81edf2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopa GC-MS (2 TMS) - 70eV, Positive	splash10-00y3-9262000000-310ac3872da5a80ae833	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 10V, Positive-QTOF	splash10-02t9-0930000000-c2ec893f0b2d690b8149	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 20V, Positive-QTOF	splash10-014i-0900000000-a91930d8f8538ef1574f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 40V, Positive-QTOF	splash10-000i-3900000000-1cea4dc97d1eb674a768	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 10V, Negative-QTOF	splash10-03di-0290000000-37322740518e056012f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 20V, Negative-QTOF	splash10-03di-1950000000-7d97cb07b9e8e3079548	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 40V, Negative-QTOF	splash10-00di-7900000000-e99315a95aa2bdd3c30c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 10V, Positive-QTOF	splash10-03xr-0980000000-e506ae114e636e7fe4a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 20V, Positive-QTOF	splash10-03di-1910000000-edbdead984fe371e39de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 40V, Positive-QTOF	splash10-052r-4900000000-7cc4de1760e6f692036f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 10V, Negative-QTOF	splash10-03di-0090000000-78e52f9c7af96bfee33a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 20V, Negative-QTOF	splash10-00di-6900000000-70c616cb8fba2824ccdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopa 40V, Negative-QTOF	splash10-0fkc-9500000000-4e3895853fa75df2bcb1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-O-Methyldopa

METLIN ID

Not Available

PubChem Compound

9307

PDB ID

3YM

ChEBI ID

82913

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)

Not Available

General References

Muller T, Jugel C, Muhlack S, Klostermann F: Methyl group-donating vitamins elevate 3-O-methyldopa in patients with Parkinson disease. Clin Neuropharmacol. 2013 Mar-Apr;36(2):52-4. doi: 10.1097/WNF.0b013e318283fa18. [PubMed:23503547 ]
Chen PW, Lee NC, Chien YH, Wu JY, Wang PC, Hwu WL: Diagnosis of aromatic L-amino acid decarboxylase deficiency by measuring 3-O-methyldopa concentrations in dried blood spots. Clin Chim Acta. 2014 Apr 20;431:19-22. doi: 10.1016/j.cca.2014.01.034. Epub 2014 Feb 7. [PubMed:24513538 ]

Showing metabocard for 3-O-Methyl-a-methyldopa (HMDB0060747)

MOL for HMDB0060747 (3-O-Methyl-a-methyldopa)

3D MOL for HMDB0060747 (3-O-Methyl-a-methyldopa)

3D SDF for HMDB0060747 (3-O-Methyl-a-methyldopa)

3D-SDF for HMDB0060747 (3-O-Methyl-a-methyldopa)

PDB for HMDB0060747 (3-O-Methyl-a-methyldopa)

3D PDB for HMDB0060747 (3-O-Methyl-a-methyldopa)

SMILES for HMDB0060747 (3-O-Methyl-a-methyldopa)

INCHI for HMDB0060747 (3-O-Methyl-a-methyldopa)

Structure for HMDB0060747 (3-O-Methyl-a-methyldopa)

3D Structure for HMDB0060747 (3-O-Methyl-a-methyldopa)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra