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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

HMDB0015299

Secondary Accession Numbers

HMDB15299

Metabolite Identification

Common Name

Procarbazine

Description

Procarbazine is only found in individuals that have used or taken this drug. It is an antineoplastic agent used primarily in combination with mechlorethamine, vincristine, and prednisone (the MOPP protocol) in the treatment of Hodgkin's disease. [PubChem]The precise mode of cytotoxic action of procarbazine has not been clearly defined. There is evidence that the drug may act by inhibition of protein, RNA and DNA synthesis. Studies have suggested that procarbazine may inhibit transmethylation of methyl groups of methionine into t-RNA. The absence of functional t-RNA could cause the cessation of protein synthesis and consequently DNA and RNA synthesis. In addition, procarbazine may directly damage DNA. Hydrogen peroxide, formed during the auto-oxidation of the drug, may attack protein sulfhydryl groups contained in residual protein which is tightly bound to DNA.

Structure

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

HMDB0015299
     RDKit          3D
Procarbazine
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.8504   -0.8003    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.0292   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.0566   -0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1976   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.9384   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.5583    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.2934    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4279   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.1663   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.2937   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.2242    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.4752   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.8653    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    0.5461    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.8154   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.0641   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.6196    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -0.1367    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.2196    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.3742   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.8447    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.9930   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.5386    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.4432    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.0069    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.3456    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3035   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.8725    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -2.2896    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.5088   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5145    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.2234    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.6250    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.9081   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.3673   -2.4779 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

1168
  Mrv0541 02231215172D          

 16 16  0  0  0  0            999 V2000
    2.3645    2.0625    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
    2.3645   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    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
    3.0791    0.8250    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
    3.0791   -1.6500    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
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    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
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015299

> <DATABASE_NAME>
hmdb

> <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

> <INCHI_KEY>
CPTBDICYNRMXFX-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O

> <MOLECULAR_WEIGHT>
221.2988

> <EXACT_MASS>
221.152812245

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.876377098580605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956351093

> <JCHEM_PKA_STRONGEST_BASIC>
5.59929223107174

> <JCHEM_POLAR_SURFACE_AREA>
53.160000000000004

> <JCHEM_REFRACTIVITY>
86.97830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procarbazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015299
     RDKit          3D
Procarbazine
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.8504   -0.8003    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.0292   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.0566   -0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1976   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.9384   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.5583    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.2934    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4279   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.1663   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.2937   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.2242    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.4752   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.8653    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    0.5461    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.8154   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.0641   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.6196    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -0.1367    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.2196    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.3742   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.8447    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.9930   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.5386    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.4432    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.0069    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.3456    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3035   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.8725    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -2.2896    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.5088   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5145    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.2234    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.6250    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.9081   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.3673   -2.4779 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1168                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.414   3.850   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       7.081   3.850   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.414  -3.850   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       4.414  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.081   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   6.160   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       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080  -6.160   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    5    8                                                       
CONECT    3    4    9                                                       
CONECT    4    3   16                                                       
CONECT    5    2   10   11                                                  
CONECT    6    9   12   13                                                  
CONECT    7    8   14   15                                                  
CONECT    8    1    2    7                                                  
CONECT    9    3    6                                                       
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6   14                                                       
CONECT   13    6   15                                                       
CONECT   14    7   12                                                       
CONECT   15    7   13                                                       
CONECT   16    4                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0015299
HETATM    1  C1  UNL     1       5.850  -0.800   1.021  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.496   0.029  -0.116  1.00  0.00           N  
HETATM    3  N2  UNL     1       4.136  -0.057  -0.314  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.435   1.198  -0.120  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.998   0.938  -0.366  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.204   0.558   0.685  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.161   0.293   0.543  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.700   0.428  -0.712  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.123   0.166  -0.933  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.613   0.294  -2.106  1.00  0.00           O  
HETATM   11  N3  UNL     1      -2.986  -0.224   0.104  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.395  -0.475  -0.155  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.798  -1.865   0.230  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.209   0.546   0.641  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.100   0.815  -1.794  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.431   1.064  -1.608  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.107  -1.620   1.120  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.772  -0.137   1.924  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.872  -1.220   0.914  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.998  -0.374  -0.957  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.660  -0.845   0.135  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.808   1.993  -0.768  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.590   1.539   0.936  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.609   0.443   1.699  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.739  -0.007   1.427  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.655  -0.346   1.076  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.579  -0.303  -1.221  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.738  -1.873   0.847  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.984  -2.290   0.873  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.885  -2.509  -0.662  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.121   1.515   0.084  1.00  0.00           H  
HETATM   32  H16 UNL     1      -6.277   0.223   0.714  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.759   0.625   1.650  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.380   0.908  -2.777  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.036   1.367  -2.478  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20
CONECT    3    4   21
CONECT    4    5   22   23
CONECT    5    6    6   16
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   15
CONECT    9   10   10   11
CONECT   11   12   26
CONECT   12   13   14   27
CONECT   13   28   29   30
CONECT   14   31   32   33
CONECT   15   16   16   34
CONECT   16   35
END

HMDB0015299
     RDKit          3D
Procarbazine
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.8504   -0.8003    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.0292   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.0566   -0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1976   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.9384   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.5583    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.2934    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4279   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.1663   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.2937   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.2242    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.4752   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.8653    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    0.5461    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.8154   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.0641   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.6196    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716   -0.1367    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.2196    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.3742   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.8447    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.9930   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.5386    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.4432    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.0069    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.3456    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3035   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.8725    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -2.2896    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.5088   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5145    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    0.2234    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.6250    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.9081   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.3673   -2.4779 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine	ChEBI
2-(p-Isopropylcarbamoylbenzyl)-1-methylhydrazine	ChEBI
4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide	ChEBI
N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide	ChEBI
N-4-Isopropylcarbamoylbenzyl-n'-methylhydrazine	ChEBI
N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide	ChEBI
N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide	ChEBI
N-Isopropyl-p-(2-methylhydrazinomethyl)-benzamide	ChEBI
p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide	ChEBI
Procarbazin	ChEBI
Procarbazina	ChEBI
Procarbazinum	ChEBI
N-Isopropyl-a-(2-methylhydrazino)-p-toluamide	Generator
N-Isopropyl-α-(2-methylhydrazino)-p-toluamide	Generator
Ibenzmethyzin	HMDB
Ibenzmethyzine	HMDB
IBZ	HMDB
MBH	HMDB
MIH	HMDB
PCX	HMDB
Cambridge laboratories brand OF procarbazine hydrochloride	HMDB
Procarbazine monohydrobromide	HMDB
Procarbazine monohydrochloride	HMDB
Monohydrochloride, procarbazine	HMDB
Matulane	HMDB
Monohydrobromide, procarbazine	HMDB
Natulan	HMDB
Roche brand OF procarbazine hydrochloride	HMDB
Hydrochloride, procarbazine	HMDB
Procarbazine hydrochloride	HMDB
Sigma tau brand OF procarbazine hydrochloride	HMDB
Sigma-tau brand OF procarbazine	HMDB
Sigma-tau brand OF procarbazine hydrochloride	HMDB

Chemical Formula

C₁₂H₁₉N₃O

Average Molecular Weight

221.2988

Monoisotopic Molecular Weight

221.152812245

IUPAC Name

4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

Traditional Name

procarbazine

CAS Registry Number

671-16-9

SMILES

CNNCC1=CC=C(C=C1)C(=O)NC(C)C

InChI Identifier

InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

InChI Key

CPTBDICYNRMXFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Secondary carboxylic acid amide
Carboxamide group
Alkylhydrazine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Hydrazine derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzamides (CHEBI:71417 )
hydrazines (CHEBI:71417 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015299)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.23 g/L	Not Available
LogP	2.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.99	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	53.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.98 m³·mol⁻¹	ChemAxon
Polarizability	25.88 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]+	155.013	31661259
DarkChem	[M-H]-	154.322	31661259
DeepCCS	[M+H]+	153.231	30932474
DeepCCS	[M-H]-	150.835	30932474
DeepCCS	[M-2H]-	184.22	30932474
DeepCCS	[M+Na]+	159.278	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	157.0	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Procarbazine	CNNCC1=CC=C(C=C1)C(=O)NC(C)C	2631.2	Standard polar	33892256
Procarbazine	CNNCC1=CC=C(C=C1)C(=O)NC(C)C	1948.1	Standard non polar	33892256
Procarbazine	CNNCC1=CC=C(C=C1)C(=O)NC(C)C	2084.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Procarbazine,1TMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1	2157.5	Semi standard non polar	33892256
Procarbazine,1TMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1	2196.9	Standard non polar	33892256
Procarbazine,1TMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1	2536.5	Standard polar	33892256
Procarbazine,1TMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C	2089.0	Semi standard non polar	33892256
Procarbazine,1TMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C	2145.5	Standard non polar	33892256
Procarbazine,1TMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C	2486.5	Standard polar	33892256
Procarbazine,1TMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1	1938.6	Semi standard non polar	33892256
Procarbazine,1TMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1	2096.5	Standard non polar	33892256
Procarbazine,1TMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1	2439.8	Standard polar	33892256
Procarbazine,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2086.2	Semi standard non polar	33892256
Procarbazine,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2215.0	Standard non polar	33892256
Procarbazine,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2384.3	Standard polar	33892256
Procarbazine,2TMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2212.4	Semi standard non polar	33892256
Procarbazine,2TMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2241.6	Standard non polar	33892256
Procarbazine,2TMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2369.1	Standard polar	33892256
Procarbazine,2TMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2009.7	Semi standard non polar	33892256
Procarbazine,2TMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2185.3	Standard non polar	33892256
Procarbazine,2TMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2347.8	Standard polar	33892256
Procarbazine,3TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2202.8	Semi standard non polar	33892256
Procarbazine,3TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2271.6	Standard non polar	33892256
Procarbazine,3TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2257.4	Standard polar	33892256
Procarbazine,1TBDMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1	2432.2	Semi standard non polar	33892256
Procarbazine,1TBDMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1	2390.7	Standard non polar	33892256
Procarbazine,1TBDMS,isomer #1	CC(C)NC(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1	2610.6	Standard polar	33892256
Procarbazine,1TBDMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C(C)(C)C	2365.0	Semi standard non polar	33892256
Procarbazine,1TBDMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C(C)(C)C	2349.8	Standard non polar	33892256
Procarbazine,1TBDMS,isomer #2	CNN(CC1=CC=C(C(=O)NC(C)C)C=C1)[Si](C)(C)C(C)(C)C	2574.1	Standard polar	33892256
Procarbazine,1TBDMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1	2241.3	Semi standard non polar	33892256
Procarbazine,1TBDMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1	2336.7	Standard non polar	33892256
Procarbazine,1TBDMS,isomer #3	CNNCC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1	2543.5	Standard polar	33892256
Procarbazine,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2636.0	Semi standard non polar	33892256
Procarbazine,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2650.6	Standard non polar	33892256
Procarbazine,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CNN(C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2595.8	Standard polar	33892256
Procarbazine,2TBDMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2710.0	Semi standard non polar	33892256
Procarbazine,2TBDMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2634.4	Standard non polar	33892256
Procarbazine,2TBDMS,isomer #2	CC(C)NC(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2591.4	Standard polar	33892256
Procarbazine,2TBDMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2566.5	Semi standard non polar	33892256
Procarbazine,2TBDMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2604.1	Standard non polar	33892256
Procarbazine,2TBDMS,isomer #3	CNN(CC1=CC=C(C(=O)N(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2563.3	Standard polar	33892256
Procarbazine,3TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2922.1	Semi standard non polar	33892256
Procarbazine,3TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2862.2	Standard non polar	33892256
Procarbazine,3TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2588.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Procarbazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-07c6-7920000000-3801345089023dd56325	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procarbazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-016u-6900000000-6488b097a4640e8af61a	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 - Procarbazine , positive-QTOF	splash10-0096-0910000000-161c214dc9eb9c75895b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procarbazine 35V, Positive-QTOF	splash10-0007-1900000000-60a80240bc36c4e7800c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 10V, Positive-QTOF	splash10-00di-1960000000-9fa182eac5a77441bb8a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 20V, Positive-QTOF	splash10-03fr-0900000000-ff9288484ea9ffb99146	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 40V, Positive-QTOF	splash10-0a59-2900000000-bc0369114d1004e57e00	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 10V, Negative-QTOF	splash10-00dl-5890000000-78c039ed3aeb234794ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 20V, Negative-QTOF	splash10-00fs-9540000000-bbeb52cfbb2f51e65f4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 40V, Negative-QTOF	splash10-0a6s-9300000000-ff5f840e133b25fca3e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 10V, Positive-QTOF	splash10-00di-0490000000-b3cffe9991e860361d01	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 20V, Positive-QTOF	splash10-0006-5910000000-82dbcdbeb00d6d699efe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 40V, Positive-QTOF	splash10-00kf-9800000000-b4a3ffc75a2a54dec41d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 10V, Negative-QTOF	splash10-00di-0090000000-c9adb40f1d12198563b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 20V, Negative-QTOF	splash10-00dl-7890000000-322337f6eb79ffbcde5a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procarbazine 40V, Negative-QTOF	splash10-0f6x-7900000000-eb93f2bc78bb4992e059	2021-10-11	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 DB01168	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01168	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

DB01168

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4746

KEGG Compound ID

C07402

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Procarbazine

METLIN ID

Not Available

PubChem Compound

4915

PDB ID

Not Available

ChEBI ID

71417

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. Xanthine dehydrogenase/oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:: XDH
Uniprot ID:: P47989
Molecular weight:: 146422.99

Enzyme Details

2. Cytochrome P450 1B1

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. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

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 Procarbazine (HMDB0015299)

MOL for HMDB0015299 (Procarbazine)

3D MOL for HMDB0015299 (Procarbazine)

3D SDF for HMDB0015299 (Procarbazine)

3D-SDF for HMDB0015299 (Procarbazine)

PDB for HMDB0015299 (Procarbazine)

3D PDB for HMDB0015299 (Procarbazine)

SMILES for HMDB0015299 (Procarbazine)

INCHI for HMDB0015299 (Procarbazine)

Structure for HMDB0015299 (Procarbazine)

3D Structure for HMDB0015299 (Procarbazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References