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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:40:23 UTC

Update Date

2021-09-26 23:17:32 UTC

HMDB ID

HMDB0259777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Veliparib

Description

Veliparib, also known as ABT 888, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review a significant number of articles have been published on Veliparib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Veliparib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Veliparib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259777
     RDKit          3D
Veliparib
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.8684   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.2043   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.5995   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.1986   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3589    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.0908    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.3446   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.6695    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -1.2266   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.7465    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.9752    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    2.4070    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.6187    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.7156    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2837   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.6385    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.4516    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.6133    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.8823   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.3316   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.0472   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -3.4642   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -2.9396    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.3672    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    2.6640    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.3802    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.5598    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.6946   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.6200   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.8808    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.5614    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.7471    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1380    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.6101   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 14  3  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

  Mrv1652309122100402D          

 18 20  0  0  0  0            999 V2000
   -0.0850    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -0.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259777

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)

> <INCHI_KEY>
JNAHVYVRKWKWKQ-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O

> <MOLECULAR_WEIGHT>
244.298

> <EXACT_MASS>
244.132411151

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.65490955323067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.5104276296587852

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.319926449846601

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.238763173262946

> <JCHEM_PKA_STRONGEST_BASIC>
9.315605476732218

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
68.6215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259777
     RDKit          3D
Veliparib
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.8684   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.2043   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.5995   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.1986   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3589    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.0908    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.3446   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.6695    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -1.2266   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.7465    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.9752    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    2.4070    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.6187    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.7156    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2837   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.6385    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.4516    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.6133    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.8823   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.3316   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.0472   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -3.4642   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -2.9396    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.3672    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    2.6640    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.3802    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.5598    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.6946   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.6200   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.8808    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.5614    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.7471    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1380    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.6101   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 14  3  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.159   0.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.159  -2.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.565  -3.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.596  -2.316   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.826  -0.983   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.258   2.547   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6    7                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    2    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    7                                                       
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0259777
HETATM    1  C1  UNL     1       2.241   0.868  -2.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.972   0.204  -0.813  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.607   0.600  -0.353  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.454  -0.199  -0.442  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.517   0.359   0.084  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.827  -0.091   0.205  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.240  -1.345  -0.379  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.200  -2.669   0.110  1.00  0.00           N  
HETATM    9  O1  UNL     1      -3.740  -1.227  -1.574  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.760   0.747   0.818  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.368   1.975   1.274  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.059   2.407   1.141  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.114   1.619   0.550  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.225   1.716   0.252  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.123  -1.284  -0.830  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.313  -1.638   0.608  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.034  -0.452   1.163  1.00  0.00           C  
HETATM   18  N4  UNL     1       2.957   0.613   0.197  1.00  0.00           N  
HETATM   19  H1  UNL     1       2.699   1.882  -1.973  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.935   0.332  -2.798  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.286   1.047  -2.727  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.675  -3.464  -0.419  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.678  -2.940   0.992  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.766   0.367   0.920  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.084   2.664   1.759  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.712   3.380   1.505  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.754   2.560   0.492  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.125  -1.695  -1.120  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.958  -1.620  -1.480  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.407  -1.881   1.148  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.950  -2.561   0.639  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.089  -0.747   1.335  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.626  -0.138   2.163  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.895   0.610  -0.317  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   15   18
CONECT    3    4    4   14
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   10
CONECT    7    8    9    9
CONECT    8   22   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   27
CONECT   15   16   28   29
CONECT   16   17   30   31
CONECT   17   18   32   33
CONECT   18   34
END

HMDB0259777
     RDKit          3D
Veliparib
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.8684   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.2043   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.5995   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.1986   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3589    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.0908    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.3446   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.6695    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -1.2266   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.7465    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.9752    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    2.4070    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.6187    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.7156    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2837   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.6385    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.4516    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.6133    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.8823   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.3316   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.0472   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -3.4642   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -2.9396    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.3672    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    2.6640    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.3802    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.5598    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.6946   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.6200   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.8808    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.5614    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.7471    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1380    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.6101   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 14  3  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-7-carboximidate	HMDB
2-((R)-2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide	HMDB
ABT 888	HMDB
2-(2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide	HMDB
ABT-888	HMDB

Chemical Formula

C₁₃H₁₆N₄O

Average Molecular Weight

244.298

Monoisotopic Molecular Weight

244.132411151

IUPAC Name

2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

Traditional Name

2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O

InChI Identifier

InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)

InChI Key

JNAHVYVRKWKWKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aralkylamine
Benzenoid
Azole
Imidazole
Pyrrolidine
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0259777)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	0.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.8 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.62 m³·mol⁻¹	ChemAxon
Polarizability	26.65 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	156.176	32859911
AllCCS	[M+H-H2O]+	152.417	32859911
AllCCS	[M+Na]+	160.673	32859911
AllCCS	[M+NH4]+	159.668	32859911
AllCCS	[M-H]-	159.418	32859911
AllCCS	[M+Na-2H]-	159.218	32859911
AllCCS	[M+HCOO]-	159.105	32859911
DeepCCS	[M+H]+	153.654	30932474
DeepCCS	[M-H]-	151.296	30932474
DeepCCS	[M-2H]-	184.751	30932474
DeepCCS	[M+Na]+	160.13	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Veliparib	CC1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O	3642.3	Standard polar	33892256
Veliparib	CC1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O	2450.9	Standard non polar	33892256
Veliparib	CC1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O	2642.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Veliparib,1TMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	2457.9	Semi standard non polar	33892256
Veliparib,1TMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	2376.3	Standard non polar	33892256
Veliparib,1TMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	3326.1	Standard polar	33892256
Veliparib,1TMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2516.8	Semi standard non polar	33892256
Veliparib,1TMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2371.0	Standard non polar	33892256
Veliparib,1TMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	3367.0	Standard polar	33892256
Veliparib,1TMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1	2405.1	Semi standard non polar	33892256
Veliparib,1TMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1	2314.0	Standard non polar	33892256
Veliparib,1TMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1	3355.9	Standard polar	33892256
Veliparib,2TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	2425.2	Semi standard non polar	33892256
Veliparib,2TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	2478.4	Standard non polar	33892256
Veliparib,2TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1	3265.9	Standard polar	33892256
Veliparib,2TMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	2425.5	Semi standard non polar	33892256
Veliparib,2TMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	2438.8	Standard non polar	33892256
Veliparib,2TMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	3101.7	Standard polar	33892256
Veliparib,2TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2515.6	Semi standard non polar	33892256
Veliparib,2TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2533.1	Standard non polar	33892256
Veliparib,2TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	3137.9	Standard polar	33892256
Veliparib,2TMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2487.2	Semi standard non polar	33892256
Veliparib,2TMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2456.1	Standard non polar	33892256
Veliparib,2TMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	3198.0	Standard polar	33892256
Veliparib,3TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	2488.3	Semi standard non polar	33892256
Veliparib,3TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	2526.1	Standard non polar	33892256
Veliparib,3TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1	3003.7	Standard polar	33892256
Veliparib,3TMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2512.1	Semi standard non polar	33892256
Veliparib,3TMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	2613.1	Standard non polar	33892256
Veliparib,3TMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C	3028.6	Standard polar	33892256
Veliparib,3TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2549.5	Semi standard non polar	33892256
Veliparib,3TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2602.6	Standard non polar	33892256
Veliparib,3TMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2945.7	Standard polar	33892256
Veliparib,4TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2603.5	Semi standard non polar	33892256
Veliparib,4TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2655.5	Standard non polar	33892256
Veliparib,4TMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC=C3N2[Si](C)(C)C)CCCN1[Si](C)(C)C	2872.3	Standard polar	33892256
Veliparib,1TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	2683.4	Semi standard non polar	33892256
Veliparib,1TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	2599.8	Standard non polar	33892256
Veliparib,1TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	3424.6	Standard polar	33892256
Veliparib,1TBDMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	2795.6	Semi standard non polar	33892256
Veliparib,1TBDMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	2590.7	Standard non polar	33892256
Veliparib,1TBDMS,isomer #2	CC1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	3465.8	Standard polar	33892256
Veliparib,1TBDMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	2654.4	Semi standard non polar	33892256
Veliparib,1TBDMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	2543.7	Standard non polar	33892256
Veliparib,1TBDMS,isomer #3	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	3422.8	Standard polar	33892256
Veliparib,2TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	2881.8	Semi standard non polar	33892256
Veliparib,2TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	2910.1	Standard non polar	33892256
Veliparib,2TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1	3406.2	Standard polar	33892256
Veliparib,2TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	2854.4	Semi standard non polar	33892256
Veliparib,2TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	2859.8	Standard non polar	33892256
Veliparib,2TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	3252.5	Standard polar	33892256
Veliparib,2TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	2943.4	Semi standard non polar	33892256
Veliparib,2TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	2958.2	Standard non polar	33892256
Veliparib,2TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	3284.8	Standard polar	33892256
Veliparib,2TBDMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	2958.8	Semi standard non polar	33892256
Veliparib,2TBDMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	2884.2	Standard non polar	33892256
Veliparib,2TBDMS,isomer #4	CC1(C2=NC3=C(C(N)=O)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3297.2	Standard polar	33892256
Veliparib,3TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	3116.1	Semi standard non polar	33892256
Veliparib,3TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	3118.6	Standard non polar	33892256
Veliparib,3TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1	3243.5	Standard polar	33892256
Veliparib,3TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	3118.2	Semi standard non polar	33892256
Veliparib,3TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	3243.4	Standard non polar	33892256
Veliparib,3TBDMS,isomer #2	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3[NH]2)CCCN1[Si](C)(C)C(C)(C)C	3256.8	Standard polar	33892256
Veliparib,3TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3111.2	Semi standard non polar	33892256
Veliparib,3TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3192.7	Standard non polar	33892256
Veliparib,3TBDMS,isomer #3	CC1(C2=NC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3203.8	Standard polar	33892256
Veliparib,4TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3338.1	Semi standard non polar	33892256
Veliparib,4TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3422.2	Standard non polar	33892256
Veliparib,4TBDMS,isomer #1	CC1(C2=NC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C3N2[Si](C)(C)C(C)(C)C)CCCN1[Si](C)(C)C(C)(C)C	3186.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Veliparib GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9650000000-db236d753ff31bfb68a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veliparib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10134774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Veliparib

METLIN ID

Not Available

PubChem Compound

11960528

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Veliparib (HMDB0259777)

MOL for HMDB0259777 (Veliparib)

3D MOL for HMDB0259777 (Veliparib)

3D SDF for HMDB0259777 (Veliparib)

3D-SDF for HMDB0259777 (Veliparib)

PDB for HMDB0259777 (Veliparib)

3D PDB for HMDB0259777 (Veliparib)

SMILES for HMDB0259777 (Veliparib)

INCHI for HMDB0259777 (Veliparib)

Structure for HMDB0259777 (Veliparib)

3D Structure for HMDB0259777 (Veliparib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra