Showing metabocard for Dopamine (MMDBc0029467)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:23:29 UTC
Update Date2024-10-11 00:54:11 UTC
Metabolite IDMMDBc0029467
Metabolite Identification
Common NameDopamine
DescriptionDopamine is synthesized first by the hydration of the amino acid tyrosine to DOPA by tyrosine hydroxylase and then by the decarboxylation of DOPA by aromatic-L-amino-acid decarboxylase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53baaf9550>

  Mrv1652309032023512D          

 11 11  0  0  0  0            999 V2000
 9999.8112 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5262 9999.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2433 9999.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9999.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9998.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9999.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3777 9999.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6633 9999.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6632 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3776 9998.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9  5  1  0  0  0  0
  8  4  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f53baaf9550>

HMDB0000073
     RDKit          3D
Dopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6823   -0.4806   -0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -0.1656   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.2937    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.0159    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.3226    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    1.5756    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.6061    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.9143    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.6957   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.6888   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.9934    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.2403   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.4077   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.8682   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.8577   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.3206    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.4293    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    2.1229    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    2.5965    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.8672    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.6448   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -2.0105   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f53baaf9550>

  Mrv1652309032023512D          

 11 11  0  0  0  0            999 V2000
 9999.8112 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5262 9999.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2433 9999.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9999.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9998.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9999.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3777 9999.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6633 9999.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6632 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3776 9998.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9  5  1  0  0  0  0
  8  4  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029467

> <DATABASE_NAME>
MIME

> <SMILES>
NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <INCHI_KEY>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.210926868007363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553753

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925186084800895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007776384659529

> <JCHEM_PKA_STRONGEST_BASIC>
9.271456202535882

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
43.248200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f53baaf9550>

HMDB0000073
     RDKit          3D
Dopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6823   -0.4806   -0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -0.1656   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.2937    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.0159    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.3226    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    1.5756    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.6061    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.9143    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.6957   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.6888   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.9934    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.2403   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.4077   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.8682   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.8577   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.3206    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.4293    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    2.1229    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    2.5965    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.8672    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.6448   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -2.0105   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

PDB for #<Metabolite:0x00007f53baaf9550>

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.3148666.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.6498665.714   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8668.9878666.482   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0    8660.9648666.482   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8660.9648663.395   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8664.9728665.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.6388666.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.3058665.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.3058664.171   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.6388663.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.9728664.171   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9    4                                                  
CONECT    9    8   10    5                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f53baaf9550>

COMPND    HMDB0000073
HETATM    1  N1  UNL     1       3.682  -0.481  -0.672  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.281  -0.166  -0.869  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.576  -0.294   0.485  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.132   0.016   0.356  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.270   1.323   0.529  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.621   1.576   0.403  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.558   0.606   0.119  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.923   0.914   0.000  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.125  -0.696  -0.049  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.061  -1.689  -0.337  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.762  -0.993   0.071  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.082   0.240  -0.027  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.710  -1.408  -0.183  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.168   0.868  -1.248  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.784  -0.858  -1.558  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.742  -1.321   0.886  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.017   0.429   1.192  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.445   2.123   0.756  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.938   2.596   0.538  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.199   1.867   0.129  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.746  -2.645  -0.461  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.417  -2.011  -0.060  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   11
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   11   11
CONECT   10   21
CONECT   11   22
END
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SMILES for #<Metabolite:0x00007f53baaf9550>

NCCC1=CC(O)=C(O)C=C1
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INCHI for #<Metabolite:0x00007f53baaf9550>

InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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Synonyms
Molecular FormulaC8H11NO2
Average Mass153.1784
Monoisotopic Mass153.078978601
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol
Traditional Namedopamine
CAS Registry Number62-31-7
SMILES
NCCC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChI KeyVYFYYTLLBUKUHU-UHFFFAOYSA-N