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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:56 UTC

HMDB ID

HMDB0015302

Secondary Accession Numbers

HMDB15302

Metabolite Identification

Common Name

Moclobemide

Description

Moclobemide is only found in individuals that have used or taken this drug. It is a reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder.The mechanism of action of moclobemide involves the selective, reversible inhibition of MAO-A. This inhibition leads to a decrease in the metabolism and destruction of monoamines in the neurotransmitters. This results in an increase in the monoamines, relieving depressive symptoms.

Structure

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

HMDB0015302
     RDKit          3D
Moclobemide
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3985   -2.1300    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -1.1355    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.8738   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.7714    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3871   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.1529    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.1972    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.2678    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.8527    0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.2113   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.4215   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.2525   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.6549   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.1479   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    1.4034   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    2.4312   -1.6854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.8110   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0004   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.0621   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0026    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.7595   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.1990    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.4676   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7334    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.5672    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    2.1643    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    1.5957    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.8938   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.4361   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4927   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.1516   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6469    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -0.1830   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    2.7775   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.3474   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  6  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
M  END

1171
  Mrv0541 02231215182D          

 18 19  0  0  0  0            999 V2000
    2.3645   -3.7126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015302

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)

> <INCHI_KEY>
YHXISWVBGDMDLQ-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2O2

> <MOLECULAR_WEIGHT>
268.739

> <EXACT_MASS>
268.097855505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.278195476519702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.4517509229999999

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.732517018798415

> <JCHEM_PKA_STRONGEST_BASIC>
6.017500313258561

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.93150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arima

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015302
     RDKit          3D
Moclobemide
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3985   -2.1300    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -1.1355    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.8738   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.7714    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3871   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.1529    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.1972    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.2678    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.8527    0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.2113   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.4215   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.2525   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.6549   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.1479   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    1.4034   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    2.4312   -1.6854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.8110   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0004   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.0621   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0026    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.7595   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.1990    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.4676   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7334    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.5672    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    2.1643    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    1.5957    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.8938   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.4361   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4927   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.1516   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6469    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -0.1830   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    2.7775   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.3474   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  6  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1171                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.414  -6.930   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       7.081   6.930   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.081   3.850   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.748   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.415   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.748  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -5.390   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2    9   10                                                       
CONECT    3   12                                                            
CONECT    4    6    7    8                                                  
CONECT    5   11   12                                                       
CONECT    6    4    9                                                       
CONECT    7    4   10                                                       
CONECT    8    4   11                                                       
CONECT    9    2    6                                                       
CONECT   10    2    7                                                       
CONECT   11    5    8                                                       
CONECT   12    3    5   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   18                                                       
CONECT   18    1   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0015302
HETATM    1  O1  UNL     1       2.399  -2.130   0.898  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.047  -1.136   0.197  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.705  -0.874  -0.130  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.319  -1.771   0.355  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.689  -1.387  -0.060  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.196  -0.153   0.309  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.504   0.197   1.615  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.606   1.268   1.586  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.727   0.853   0.916  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.473   0.211  -0.288  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.034   0.421  -0.721  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.106  -0.253  -0.271  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.435  -0.655  -0.220  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.463   0.148  -0.642  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.210   1.403  -1.140  1.00  0.00           C  
HETATM   16 CL1  UNL     1       6.538   2.431  -1.685  1.00  0.00          CL  
HETATM   17  C12 UNL     1       3.914   1.811  -1.197  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.863   1.000  -0.769  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.453  -0.062  -0.704  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.205  -2.003   1.433  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.095  -2.760  -0.155  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.387  -2.199   0.284  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.729  -1.468  -1.187  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.622   0.733   2.076  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.793  -0.567   2.329  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.165   2.164   1.066  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.874   1.596   2.590  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.557  -0.894  -0.075  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.178   0.436  -1.088  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.791   1.493  -0.851  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.859  -0.152  -1.647  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.645  -1.647   0.172  1.00  0.00           H  
HETATM   33  H15 UNL     1       6.512  -0.183  -0.598  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.665   2.778  -1.575  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.848   1.347  -0.822  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   11
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10
CONECT   10   11   28   29
CONECT   11   30   31
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   17   18   18   34
CONECT   18   35
END

HMDB0015302
     RDKit          3D
Moclobemide
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3985   -2.1300    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -1.1355    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.8738   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.7714    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3871   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.1529    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.1972    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.2678    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.8527    0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.2113   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.4215   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.2525   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.6549   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.1479   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    1.4034   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    2.4312   -1.6854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.8110   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0004   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.0621   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0026    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.7595   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.1990    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.4676   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7334    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.5672    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    2.1643    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    1.5957    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.8938   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.4361   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4927   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.1516   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6469    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -0.1830   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    2.7775   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.3474   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  6  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Moclobemida	ChEBI
Moclobemidum	ChEBI
Aurorix	Kegg
4-Chlor-N-(2-morpholinoethyl)benzamid	HMDB
4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide	HMDB
4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide	HMDB
Moclaime	HMDB
Moclamide	HMDB
Moclamine	HMDB
Moclobemid	HMDB
p-Chloro-N-(2-morpholinoethyl)benzamide	HMDB
1a Brand OF moclobemide	HMDB
Arima	HMDB
Chem mart moclobemide	HMDB
DBL Moclobemide	HMDB
Faulding brand OF moclobemide	HMDB
GenRX moclobemide	HMDB
Hoffmann-la roche brand OF moclobemide	HMDB
Kendrick brand OF moclobemide	HMDB
Manerix	HMDB
Moclobemid puren	HMDB
Moclobemide alpharma brand	HMDB
Moclobemide BC brand	HMDB
Moclobemide bull brand	HMDB
Moclobemide hexal brand	HMDB
Moclobemide stadapharm brand	HMDB
Moclobemide CT-arzneimittel brand	HMDB
Moclobemide ratiopharm brand	HMDB
NovoMoclobemide	HMDB
Nu moclobemide	HMDB
NuMoclobemide	HMDB
Betapharm brand OF moclobemide	HMDB
Ratiopharm brand OF moclobemide	HMDB
Alphapharm brand OF moclobemide	HMDB
Apo moclobemide	HMDB
Apo-moclobemide	HMDB
Azupharma brand OF moclobemide	HMDB
Bull brand OF moclobemide	HMDB
Feraken	HMDB
Moclobamide	HMDB
Moclobemid ratiopharm	HMDB
Moclobemid-1a pharma	HMDB
Moclobemide healthsense brand	HMDB
Moclobemide kendrick brand	HMDB
Moclobemide novopharm brand	HMDB
Moclobemide temmler brand	HMDB
Moclobemide, genrx	HMDB
Moclodura	HMDB
Moclonorm	HMDB
Novo moclobemide	HMDB
Novo-moclobemide	HMDB
Novopharm brand OF moclobemide	HMDB
Nu-moclobemide	HMDB
Nu-pharm brand OF moclobemide	HMDB
PMS-Moclobemide	HMDB
Stadapharm brand OF moclobemide	HMDB
Terry white chemists brand OF moclobemide	HMDB
CT-Arzneimittel brand OF moclobemide	HMDB
Esparma brand OF moclobemide	HMDB
AZU, moclobemid	HMDB
BC Brand OF moclobemide	HMDB
Deprenorm	HMDB
Healthsense moclobemide	HMDB
Hexal brand OF moclobemide	HMDB
Hoffmann la roche brand OF moclobemide	HMDB
Moclix	HMDB
Moclobemid 1a pharma	HMDB
Moclobemid azu	HMDB
Moclobemid stada	HMDB
Moclobemid-puren	HMDB
Moclobemid-ratiopharm	HMDB
Moclobemid1a pharma	HMDB
Moclobemide 1a brand	HMDB
Moclobemide azupharma brand	HMDB
Moclobemide faulding brand	HMDB
Moclobemide nu-pharm brand	HMDB
Moclobemide betapharm brand	HMDB
Moclobemide esparma brand	HMDB
Moclobemide, chem mart	HMDB
Moclobemide, healthsense	HMDB
Pharmascience brand OF moclobemide	HMDB
Stada, moclobemid	HMDB
Temmler brand OF moclobemide	HMDB
Terry white chemists moclobemide	HMDB
CT Arzneimittel brand OF moclobemide	HMDB
Alpharma brand OF moclobemide	HMDB
Apotex brand OF moclobemide	HMDB
Aurorex	HMDB
Chem mart brand OF moclobemide	HMDB
Healthsense brand OF moclobemide	HMDB
Merck dura brand OF moclobemide	HMDB
Moclobemid von CT	HMDB
Moclobemide alphapharm brand	HMDB
Moclobemide apotex brand	HMDB
Moclobemide pharmascience brand	HMDB
Moclobemide roche brand	HMDB
Moclobemide, DBL	HMDB
Moclobeta	HMDB
Nu pharm brand OF moclobemide	HMDB
PMS Moclobemide	HMDB
Rimoc	HMDB
Roche brand OF moclobemide	HMDB
Von CT, moclobemid	HMDB

Chemical Formula

C₁₃H₁₇ClN₂O₂

Average Molecular Weight

268.739

Monoisotopic Molecular Weight

268.097855505

IUPAC Name

4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide

Traditional Name

arima

CAS Registry Number

71320-77-9

SMILES

ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

InChI Identifier

InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)

InChI Key

YHXISWVBGDMDLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Benzamide
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Morpholine
Oxazinane
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzamides (CHEBI:83531 )
monochlorobenzenes (CHEBI:83531 )
morpholines (CHEBI:83531 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.12 g/L	Not Available
LogP	1.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	162.5	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.12 g/L	ALOGPS
logP	1.56	ALOGPS
logP	1.45	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.73	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.93 m³·mol⁻¹	ChemAxon
Polarizability	28.28 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	158.443	30932474
DeepCCS	[M-H]-	156.055	30932474
DeepCCS	[M-2H]-	189.102	30932474
DeepCCS	[M+Na]+	164.507	30932474
AllCCS	[M+H]+	159.8	32859911
AllCCS	[M+H-H2O]+	156.1	32859911
AllCCS	[M+NH4]+	163.2	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	163.0	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moclobemide	ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1	3025.8	Standard polar	33892256
Moclobemide	ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1	2217.0	Standard non polar	33892256
Moclobemide	ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1	2256.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moclobemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	2262.2	Semi standard non polar	33892256
Moclobemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	2216.0	Standard non polar	33892256
Moclobemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	3093.4	Standard polar	33892256
Moclobemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	2506.9	Semi standard non polar	33892256
Moclobemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	2427.0	Standard non polar	33892256
Moclobemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1	3172.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moclobemide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmr-7930000000-f5021f0bbc3af0c7125e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moclobemide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-2900000000-c3230d46878446405991	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-3436435ae42cfbae36f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-014i-0090000000-ebaa843d45c4c64c1d3d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-00lr-0970000000-ab2fbe8b1feae9ff3141	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-e3243f45e1029a4c0e71	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-927950435244f3ac04e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-6fe640038cbc911e2bae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-26e37ce9ba0b814b7409	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-014i-0090000000-07e0ca3dba489a2810ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-00lr-0980000000-70103607e1e68c966be9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-ac7d3f04849dde0da3d2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001r-0900000000-6634fb6b07312ce02ee6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-c43f4a856e6d225766ef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-1231bd387729155af4ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-a885de4ee2be84e3748d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide , positive-QTOF	splash10-00lr-0950000000-2942178c074461702181	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide , positive-QTOF	splash10-0019-2900000000-bf1e7c693c96e9a69966	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide 30V, Positive-QTOF	splash10-00lr-0980000000-8285f9b18fe84bc8a89e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide 75V, Positive-QTOF	splash10-000i-0900000000-c758091b215c9b205bf9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moclobemide 30V, Positive-QTOF	splash10-00lr-0970000000-774856bf69fc87f3c69d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 10V, Positive-QTOF	splash10-014i-0590000000-abe04a26339f19caa3d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 20V, Positive-QTOF	splash10-01q9-0910000000-f57d5ee7c11ceba00300	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 40V, Positive-QTOF	splash10-08g3-9700000000-e573e8a9813088fd720e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 10V, Negative-QTOF	splash10-014i-0190000000-f48d994ed4df3ae5c60a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 20V, Negative-QTOF	splash10-014i-3890000000-a3699392c661a9c95f77	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moclobemide 40V, Negative-QTOF	splash10-03dl-9800000000-aaddfd0cc344b9fa0446	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB01171	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01171	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01171

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moclobemide

METLIN ID

Not Available

PubChem Compound

4235

PDB ID

Not Available

ChEBI ID

83531

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

Enzymes

Enzyme Details

1. Amine oxidase [flavin-containing] B

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:: MAOB
Uniprot ID:: P27338
Molecular weight:: 58762.475

References

Fisar Z, Hroudova J, Raboch J: Inhibition of monoamine oxidase activity by antidepressants and mood stabilizers. Neuro Endocrinol Lett. 2010;31(5):645-56. [PubMed:21200377 ]

Enzyme Details

2. Amine oxidase [flavin-containing] A

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:: MAOA
Uniprot ID:: P21397
Molecular weight:: 59681.27

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Berlin I, Zimmer R, Thiede HM, Payan C, Hergueta T, Robin L, Puech AJ: Comparison of the monoamine oxidase inhibiting properties of two reversible and selective monoamine oxidase-A inhibitors moclobemide and toloxatone, and assessment of their effect on psychometric performance in healthy subjects. Br J Clin Pharmacol. 1990 Dec;30(6):805-16. [PubMed:1705137 ]
Fulton B, Benfield P: Moclobemide. An update of its pharmacological properties and therapeutic use. Drugs. 1996 Sep;52(3):450-74. [PubMed:8875133 ]

Enzyme Details

3. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Moclobemide (HMDB0015302)

MOL for HMDB0015302 (Moclobemide)

3D MOL for HMDB0015302 (Moclobemide)

3D SDF for HMDB0015302 (Moclobemide)

3D-SDF for HMDB0015302 (Moclobemide)

PDB for HMDB0015302 (Moclobemide)

3D PDB for HMDB0015302 (Moclobemide)

SMILES for HMDB0015302 (Moclobemide)

INCHI for HMDB0015302 (Moclobemide)

Structure for HMDB0015302 (Moclobemide)

3D Structure for HMDB0015302 (Moclobemide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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