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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:56:53 UTC

Update Date

2023-02-21 17:30:13 UTC

HMDB ID

HMDB0060748

Secondary Accession Numbers

HMDB60748

Metabolite Identification

Common Name

3-O-Methyl-a-methyldopamine

Description

3-O-Methyl-a-methyldopamine 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

HMDB0060748
     RDKit          3D
3-O-Methyl-a-methyldopamine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5905   -1.1969   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.0404    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4759    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -0.2750    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.1762    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.6091    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.2798   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.1708   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.0929   -1.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.3836    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    2.1634    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.6844    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    2.4527    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.2175   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.0573    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.1683   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.2192   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.4491    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.7171    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4182   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -2.0076   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.6489   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.6173   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.2688   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    1.1063   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7053    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    3.1080    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.0888    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
M  END

HMDB0060748
     RDKit          3D
3-O-Methyl-a-methyldopamine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5905   -1.1969   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.0404    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4759    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -0.2750    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.1762    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.6091    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.2798   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.1708   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.0929   -1.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.3836    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    2.1634    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.6844    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    2.4527    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.2175   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.0573    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.1683   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.2192   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.4491    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.7171    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4182   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -2.0076   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.6489   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.6173   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.2688   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    1.1063   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7053    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    3.1080    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.0888    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
M  END

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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    8   10                                                       
CONECT    7    1    5   11                                                  
CONECT    8    3    5    6                                                  
CONECT    9    4   10   12                                                  
CONECT   10    6    9   13                                                  
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0259644
HETATM    1  C1  UNL     1      -3.302  -1.760   0.545  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.300  -0.349   0.513  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.142   0.314   0.129  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.987  -0.355  -0.225  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.172   0.288  -0.609  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.339  -0.524  -0.963  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.232  -0.826   0.208  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.790   0.392   0.865  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.340  -1.620  -0.298  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.180   1.668  -0.642  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.943   2.366  -0.300  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.104   1.693   0.086  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.232   2.410   0.429  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.349  -2.070   0.752  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.911  -2.214  -0.394  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.697  -2.162   1.386  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.035  -1.442  -0.185  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.974  -0.070  -1.751  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.981  -1.492  -1.371  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.708  -1.444   0.974  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.101   0.704   1.679  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.035   1.210   0.167  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.758   0.146   1.388  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.551  -1.265  -1.258  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.976  -2.600  -0.392  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.105   2.137  -0.948  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.933   3.466  -0.328  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.306   3.399   0.431  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6   10   10
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   28
END

HMDB0060748
     RDKit          3D
3-O-Methyl-a-methyldopamine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5905   -1.1969   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.0404    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4759    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -0.2750    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.1762    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.6091    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.2798   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.1708   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.0929   -1.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.3836    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    2.1634    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.6844    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    2.4527    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.2175   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.0573    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.1683   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.2192   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.4491    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.7171    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4182   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -2.0076   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.6489   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.6173   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.2688   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    1.1063   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7053    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    3.1080    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.0888    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-O-Methyl-alpha-methyldopamine hydrochloride	MeSH, HMDB
3-O-Methyl-alpha-methyldopamine, (+-)-isomer	MeSH, HMDB
4-Hydroxy-3-methoxyamphetamine	MeSH, HMDB
3-O-Methyl-alpha-methyldopamine hydrochloride, (+-)-isomer	MeSH, HMDB
3-O-Methyl-alpha-methyldopamine	MeSH

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.2316

Monoisotopic Molecular Weight

181.110278729

IUPAC Name

4-(2-aminopropyl)-2-methoxyphenol

Traditional Name

4-(2-aminopropyl)-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(C)N)=C1

InChI Identifier

InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3

InChI Key

GPBOYXOSSQEJBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Methoxyphenol
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Ether
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.46 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.85	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.15 m³·mol⁻¹	ChemAxon
Polarizability	19.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	143.12	31661259
DarkChem	[M-H]-	143.045	31661259
DeepCCS	[M+H]+	143.108	30932474
DeepCCS	[M-H]-	140.154	30932474
DeepCCS	[M-2H]-	176.864	30932474
DeepCCS	[M+Na]+	152.402	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methyl-a-methyldopamine	COC1=C(O)C=CC(CC(C)N)=C1	2516.5	Standard polar	33892256
3-O-Methyl-a-methyldopamine	COC1=C(O)C=CC(CC(C)N)=C1	1527.3	Standard non polar	33892256
3-O-Methyl-a-methyldopamine	COC1=C(O)C=CC(CC(C)N)=C1	1569.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methyl-a-methyldopamine,1TMS,isomer #1	COC1=CC(CC(C)N)=CC=C1O[Si](C)(C)C	1644.1	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,1TMS,isomer #2	COC1=CC(CC(C)N[Si](C)(C)C)=CC=C1O	1708.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1762.8	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1789.8	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2006.1	Standard polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	1882.5	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	1999.7	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2262.4	Standard polar	33892256
3-O-Methyl-a-methyldopamine,3TMS,isomer #1	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1976.1	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,3TMS,isomer #1	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1942.1	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,3TMS,isomer #1	COC1=CC(CC(C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2008.7	Standard polar	33892256
3-O-Methyl-a-methyldopamine,1TBDMS,isomer #1	COC1=CC(CC(C)N)=CC=C1O[Si](C)(C)C(C)(C)C	1882.4	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,1TBDMS,isomer #2	COC1=CC(CC(C)N[Si](C)(C)C(C)(C)C)=CC=C1O	1975.2	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2249.9	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2244.4	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #1	COC1=CC(CC(C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2273.5	Standard polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2360.0	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2437.4	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,2TBDMS,isomer #2	COC1=CC(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2392.7	Standard polar	33892256
3-O-Methyl-a-methyldopamine,3TBDMS,isomer #1	COC1=CC(CC(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	2679.7	Semi standard non polar	33892256
3-O-Methyl-a-methyldopamine,3TBDMS,isomer #1	COC1=CC(CC(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	2556.7	Standard non polar	33892256
3-O-Methyl-a-methyldopamine,3TBDMS,isomer #1	COC1=CC(CC(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	2342.3	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-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8900000000-1376cbc134a200cca067	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-8950000000-c24f5e9cfb360ec3435c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methyl-a-methyldopamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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-methyldopamine 10V, Positive-QTOF	splash10-00lr-0900000000-9eed0633802d8c339dcf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 20V, Positive-QTOF	splash10-0159-0900000000-f4e29f1320d157b1996f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 40V, Positive-QTOF	splash10-0fkj-9700000000-560d3070214b5f899d20	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 10V, Negative-QTOF	splash10-001i-0900000000-740afaec075524b34e72	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 20V, Negative-QTOF	splash10-001i-0900000000-c108bc236c55d9b9f7eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 40V, Negative-QTOF	splash10-0cej-2900000000-8ab611e0880aaffaa01c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 10V, Negative-QTOF	splash10-00dr-0900000000-46ec6ebb12d0bbf65849	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 20V, Negative-QTOF	splash10-00di-0900000000-a13913b23c94a691053d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 40V, Negative-QTOF	splash10-004i-2900000000-88cafabe754e892cf7c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 10V, Positive-QTOF	splash10-0f89-0900000000-926857bd7152a6fb8e57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 20V, Positive-QTOF	splash10-001i-0900000000-9ad6e9d353b1430f3c13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methyl-a-methyldopamine 40V, Positive-QTOF	splash10-0a4i-9700000000-21ea9567d4d444d727af	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

170725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197139

PDB ID

Not Available

ChEBI ID

173516

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

Not Available

Showing metabocard for 3-O-Methyl-a-methyldopamine (HMDB0060748)

MOL for HMDB0060748 (3-O-Methyl-a-methyldopamine)

3D MOL for HMDB0060748 (3-O-Methyl-a-methyldopamine)

3D SDF for HMDB0060748 (3-O-Methyl-a-methyldopamine)

3D-SDF for HMDB0060748 (3-O-Methyl-a-methyldopamine)

PDB for HMDB0060748 (3-O-Methyl-a-methyldopamine)

3D PDB for HMDB0060748 (3-O-Methyl-a-methyldopamine)

SMILES for HMDB0060748 (3-O-Methyl-a-methyldopamine)

INCHI for HMDB0060748 (3-O-Methyl-a-methyldopamine)

Structure for HMDB0060748 (3-O-Methyl-a-methyldopamine)

3D Structure for HMDB0060748 (3-O-Methyl-a-methyldopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra