Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for a-Methyldopamine (HMDB0060807)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:00:43 UTC
Update Date2023-02-21 17:30:14 UTC
HMDB IDHMDB0060807
Secondary Accession Numbers
  • HMDB60807
Metabolite Identification
Common Namea-Methyldopamine
Descriptiona-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
Data?1677000614
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060807 (a-Methyldopamine)


  Mrv0541 07041312002D          

 12 12  0  0  0  0            999 V2000
    0.0000   -2.4750    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
    0.0000   -1.6500    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
    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
   -0.7145   -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
   -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  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  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  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060807 (a-Methyldopamine)

HMDB0060807
     RDKit          3D
a-Methyldopamine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.4551   -0.4971   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.0935   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.2572    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.9706    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.4917    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0808    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5292    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.4279    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    0.8738    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.1459   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.2443   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.5934   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -0.7247   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.1718    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.5001    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    0.4364   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    1.7946    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.9112    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.8076   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -1.3204    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    0.1632    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.9750    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.2815    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.6600   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.0400   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0060807 (a-Methyldopamine)


  Mrv0541 07041312002D          

 12 12  0  0  0  0            999 V2000
    0.0000   -2.4750    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
    0.0000   -1.6500    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
    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
   -0.7145   -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
   -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  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  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  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060807

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

> <INCHI_KEY>
KSRGADMGIRTXAF-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.041956946647442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminopropyl)benzene-1,2-diol

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.39570819323213946

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.916240371331728

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.171658795465268

> <JCHEM_PKA_STRONGEST_BASIC>
9.322084179154597

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
47.667

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methyldopamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060807 (a-Methyldopamine)

HMDB0060807
     RDKit          3D
a-Methyldopamine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.4551   -0.4971   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.0935   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.2572    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.9706    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.4917    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0808    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5292    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.4279    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    0.8738    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.1459   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.2443   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.5934   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -0.7247   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.1718    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.5001    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    0.4364   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    1.7946    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.9112    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.8076   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -1.3204    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    0.1632    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.9750    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.2815    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.6600   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.0400   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0060807 (a-Methyldopamine)

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       0.000  -4.620   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4   10                                                  
CONECT    7    2    4    5                                                  
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0060807 (a-Methyldopamine)

COMPND    HMDB0060807
HETATM    1  C1  UNL     1      -3.455  -0.497  -0.370  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.062   0.093  -0.336  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.064   1.257   0.515  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.118  -0.971   0.134  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.287  -0.492   0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.800   0.081   1.350  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.103   0.529   1.427  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.969   0.428   0.355  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.283   0.874   0.415  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.451  -0.146  -0.791  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.336  -0.244  -1.873  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.150  -0.593  -0.867  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.687  -0.725  -1.441  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.214   0.172   0.079  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.491  -1.500   0.143  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.730   0.436  -1.353  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.156   1.795   0.401  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.796   1.911   0.133  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.150  -1.808  -0.583  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.407  -1.320   1.143  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.117   0.163   2.203  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.490   0.975   2.331  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.595   1.282   1.279  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.977  -0.660  -2.717  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.771  -1.040  -1.780  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18
CONECT    4    5   19   20
CONECT    5    6    6   12
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   12   12
CONECT   11   24
CONECT   12   25
END
Download

SMILES for HMDB0060807 (a-Methyldopamine)

CC(N)CC1=CC(O)=C(O)C=C1
Download

INCHI for HMDB0060807 (a-Methyldopamine)

InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-Methyldopamine monohydrochloride, (R)-isomerHMDB
alpha-Methyldopamine, conjugate monoacidHMDB
3,4-DihydroxyamphetamineHMDB
alpha-Methyldopamine monohydrobromideHMDB
alpha-Methyldopamine monohydrobromide, (+-)-isomerHMDB
alpha-Methyldopamine, (+-)-isomerHMDB
alpha-Methyldopamine, (R)-isomerHMDB
alpha-Methyldopamine monohydrochlorideHMDB
alpha-Methyldopamine monohydrochloride, (+-)-isomerHMDB
alpha-Methyldopamine monohydrochloride, (S)-isomerHMDB
alpha-Methyldopamine, (S)-isomerHMDB
CatecholamphetamineHMDB
a-MethyldopamineGenerator
Α-methyldopamineGenerator
Chemical FormulaC9H13NO2
Average Molecular Weight167.205
Monoisotopic Molecular Weight167.094628665
IUPAC Name4-(2-aminopropyl)benzene-1,2-diol
Traditional Nameα-methyldopamine
CAS Registry NumberNot Available
SMILES
CC(N)CC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3
InChI KeyKSRGADMGIRTXAF-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.67 g/LALOGPS
logP0.06ALOGPS
logP0.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.67 m³·mol⁻¹ChemAxon
Polarizability18.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.60831661259
DarkChem[M-H]-134.82531661259
DeepCCS[M+H]+139.77830932474
DeepCCS[M-H]-136.04630932474
DeepCCS[M-2H]-173.69530932474
DeepCCS[M+Na]+149.23330932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
a-MethyldopamineCC(N)CC1=CC(O)=C(O)C=C12703.9Standard polar33892256
a-MethyldopamineCC(N)CC1=CC(O)=C(O)C=C11552.9Standard non polar33892256
a-MethyldopamineCC(N)CC1=CC(O)=C(O)C=C11747.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
a-Methyldopamine,1TMS,isomer #1CC(N)CC1=CC=C(O)C(O[Si](C)(C)C)=C11656.7Semi standard non polar33892256
a-Methyldopamine,1TMS,isomer #2CC(N)CC1=CC=C(O[Si](C)(C)C)C(O)=C11662.2Semi standard non polar33892256
a-Methyldopamine,1TMS,isomer #3CC(CC1=CC=C(O)C(O)=C1)N[Si](C)(C)C1856.4Semi standard non polar33892256
a-Methyldopamine,2TMS,isomer #1CC(N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11692.2Semi standard non polar33892256
a-Methyldopamine,2TMS,isomer #2CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C1748.3Semi standard non polar33892256
a-Methyldopamine,2TMS,isomer #3CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N[Si](C)(C)C1768.3Semi standard non polar33892256
a-Methyldopamine,2TMS,isomer #4CC(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C1959.9Semi standard non polar33892256
a-Methyldopamine,3TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C1835.6Semi standard non polar33892256
a-Methyldopamine,3TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C1837.0Standard non polar33892256
a-Methyldopamine,3TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C1869.0Standard polar33892256
a-Methyldopamine,3TMS,isomer #2CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1942.9Semi standard non polar33892256
a-Methyldopamine,3TMS,isomer #2CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2017.5Standard non polar33892256
a-Methyldopamine,3TMS,isomer #2CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2051.1Standard polar33892256
a-Methyldopamine,3TMS,isomer #3CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C1980.6Semi standard non polar33892256
a-Methyldopamine,3TMS,isomer #3CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2005.3Standard non polar33892256
a-Methyldopamine,3TMS,isomer #3CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2020.2Standard polar33892256
a-Methyldopamine,4TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2055.5Semi standard non polar33892256
a-Methyldopamine,4TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1975.4Standard non polar33892256
a-Methyldopamine,4TMS,isomer #1CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1881.0Standard polar33892256
a-Methyldopamine,1TBDMS,isomer #1CC(N)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C11895.5Semi standard non polar33892256
a-Methyldopamine,1TBDMS,isomer #2CC(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C11914.1Semi standard non polar33892256
a-Methyldopamine,1TBDMS,isomer #3CC(CC1=CC=C(O)C(O)=C1)N[Si](C)(C)C(C)(C)C2087.8Semi standard non polar33892256
a-Methyldopamine,2TBDMS,isomer #1CC(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12153.7Semi standard non polar33892256
a-Methyldopamine,2TBDMS,isomer #2CC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C2251.2Semi standard non polar33892256
a-Methyldopamine,2TBDMS,isomer #3CC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N[Si](C)(C)C(C)(C)C2286.6Semi standard non polar33892256
a-Methyldopamine,2TBDMS,isomer #4CC(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.5Semi standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #1CC(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)C2530.0Semi standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #1CC(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)C2450.6Standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #1CC(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)C2276.7Standard polar33892256
a-Methyldopamine,3TBDMS,isomer #2CC(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)C2647.3Semi standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #2CC(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)C2647.0Standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #2CC(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)C2355.6Standard polar33892256
a-Methyldopamine,3TBDMS,isomer #3CC(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)C2705.9Semi standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #3CC(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)C2626.5Standard non polar33892256
a-Methyldopamine,3TBDMS,isomer #3CC(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)C2330.1Standard polar33892256
a-Methyldopamine,4TBDMS,isomer #1CC(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)C2958.4Semi standard non polar33892256
a-Methyldopamine,4TBDMS,isomer #1CC(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)C2728.6Standard non polar33892256
a-Methyldopamine,4TBDMS,isomer #1CC(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)C2331.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - a-Methyldopamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-9b2858ec367f8b8f743a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - a-Methyldopamine GC-MS (2 TMS) - 70eV, Positivesplash10-0007-7090000000-3e93c37dfa19b5b675ec2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - a-Methyldopamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 10V, Positive-QTOFsplash10-0gb9-0900000000-20435fd5fa34cd20f3702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 20V, Positive-QTOFsplash10-0uxr-0900000000-f8dad73e38dce109301f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 40V, Positive-QTOFsplash10-0zfr-9500000000-d2786ea5148b4aa8c15a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 10V, Negative-QTOFsplash10-014i-0900000000-701fb80b99d6ea406f5f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 20V, Negative-QTOFsplash10-014i-0900000000-a0ff1d769b3d2f7905a02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 40V, Negative-QTOFsplash10-00ea-1900000000-98455fafedf6dcc8261b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 10V, Positive-QTOFsplash10-0uxr-0900000000-0fc5a5f3e9b73fe696382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 20V, Positive-QTOFsplash10-0829-2900000000-c1252c23a6fcf7e81c482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 40V, Positive-QTOFsplash10-0pvi-9400000000-bc6efb8d3d0b0275b4562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 10V, Negative-QTOFsplash10-00xr-0900000000-1f0cfb01375c3ffbb88d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 20V, Negative-QTOFsplash10-00xu-2900000000-962abfb54e82a5fcf0902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - a-Methyldopamine 40V, Negative-QTOFsplash10-00di-7900000000-ca39d7bd35ba36ea26392021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Methyldopamine
METLIN IDNot Available
PubChem Compound17005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available