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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:33:51 UTC

Update Date

2021-09-26 23:07:07 UTC

HMDB ID

HMDB0253716

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ispinesib

Description

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains. Based on a literature review very few articles have been published on N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ispinesib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ispinesib 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

  Mrv1533004261507462D          

 37 40  0  0  0  0            999 V2000
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 29 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0253716
     RDKit          3D
Ispinesib
 70 73  0  0  0  0  0  0  0  0999 V2000
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 37 70  1  0
M  END

  Mrv1533004261507462D          

 37 40  0  0  0  0            999 V2000
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253716

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C=CC(Cl)=C2)C(=O)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3

> <INCHI_KEY>
QJZRFPJCWMNVAV-UHFFFAOYSA-N

> <FORMULA>
C30H33ClN4O2

> <MOLECULAR_WEIGHT>
517.07

> <EXACT_MASS>
516.229204

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96403090541296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.5308584083333345

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767207755163911

> <JCHEM_POLAR_SURFACE_AREA>
78.99999999999999

> <JCHEM_REFRACTIVITY>
151.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253716
     RDKit          3D
Ispinesib
 70 73  0  0  0  0  0  0  0  0999 V2000
   -5.4122   -2.4598    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.5530    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -2.0960    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.2616    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    0.0981    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.0240    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.2736    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    0.9934   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.2238   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.7655   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.9905   -2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.8122   -2.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.2287   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.2751    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.7502    1.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3359    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.7980    3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    2.4048    4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    2.9887    5.9169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    2.5402    4.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.0939    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    1.4959    2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    1.0303    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.1346    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.4217   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.0255   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.2650   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.1441   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -3.3385    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -3.6543   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -2.8122   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.6421   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.9355   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.3049   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.2897   -3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    0.5939    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -0.1932    2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -2.1406    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -2.4934    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -3.4940    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -3.1749    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.7478   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.2819   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    3.0240   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.9022   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    2.4191   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.4208   -3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    3.7867   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.9928   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.3916   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.8862    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.6730    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.0137    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    2.1866    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.1962   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.6951   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.9178    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -4.0101    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -4.5848   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -3.0495   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.9869   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.3541   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -2.2386   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.7568   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.0278   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.1501   -4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.1245   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.4483   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.6883    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    0.2696    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
 25 14  1  0
 32 27  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       4.001 -13.090   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   35                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   15   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0253716
HETATM    1  C1  UNL     1      -5.412  -2.460   3.270  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.586  -1.553   2.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.821  -2.096   1.435  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.034  -1.262   0.631  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.967   0.098   0.766  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.132   1.024   0.063  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.559   2.274   0.188  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.980   0.993  -0.723  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.536   2.224  -1.315  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.971   2.766  -2.580  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.471   2.991  -2.771  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.261   1.812  -2.708  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.113  -0.229  -0.701  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.993   0.275   0.093  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.502   0.750   1.309  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.217   1.336   2.251  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.709   1.798   3.445  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.497   2.405   4.397  1.00  0.00           C  
HETATM   19 CL1  UNL     1       0.831   2.989   5.917  1.00  0.00          CL  
HETATM   20  C15 UNL     1       2.845   2.540   4.114  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.395   2.094   2.936  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.557   1.496   2.024  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.038   1.030   0.835  1.00  0.00           C  
HETATM   24  O2  UNL     1       4.260   1.135   0.539  1.00  0.00           O  
HETATM   25  N4  UNL     1       2.254   0.422  -0.124  1.00  0.00           N  
HETATM   26  C19 UNL     1       2.903   0.026  -1.339  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.597  -1.265  -1.008  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.114  -2.144  -0.068  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.724  -3.338   0.257  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.888  -3.654  -0.413  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.417  -2.812  -1.364  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.765  -1.642  -1.640  1.00  0.00           C  
HETATM   33  C26 UNL     1      -0.238  -0.935  -1.892  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.479  -2.305  -2.034  1.00  0.00           C  
HETATM   35  C28 UNL     1      -0.275  -0.290  -3.269  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.791   0.594   1.820  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.565  -0.193   2.613  1.00  0.00           C  
HETATM   38  H1  UNL     1      -5.389  -2.141   4.315  1.00  0.00           H  
HETATM   39  H2  UNL     1      -6.468  -2.493   2.925  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.004  -3.494   3.239  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.801  -3.175   1.244  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.491  -1.748  -0.169  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.613   2.282  -1.261  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.775   3.024  -0.531  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.629   3.902  -2.646  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.603   2.419  -3.534  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.623   3.421  -3.804  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.793   3.787  -2.077  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.126   1.993  -2.166  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.408   1.392  -3.637  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.658  -0.886   0.080  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.349   1.673   3.626  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.493   3.014   4.844  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.441   2.187   2.689  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.323  -0.196  -2.209  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.780   0.695  -1.565  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.184  -1.918   0.487  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.302  -4.010   1.015  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.403  -4.585  -0.190  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.342  -3.049  -1.905  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.189  -0.987  -2.389  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.320  -1.354  -1.908  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.422  -2.239  -2.580  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.534  -2.757  -1.027  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.134  -3.028  -2.626  1.00  0.00           H  
HETATM   66  H29 UNL     1      -0.090  -1.150  -4.001  1.00  0.00           H  
HETATM   67  H30 UNL     1      -1.231   0.124  -3.567  1.00  0.00           H  
HETATM   68  H31 UNL     1       0.521   0.448  -3.418  1.00  0.00           H  
HETATM   69  H32 UNL     1      -3.766   1.688   1.966  1.00  0.00           H  
HETATM   70  H33 UNL     1      -5.162   0.270   3.393  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   37
CONECT    3    4   41
CONECT    4    5    5   42
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   49   50
CONECT   13   14   33   51
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   52
CONECT   18   19   20   20
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   55   56
CONECT   27   28   28   32
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31   59
CONECT   31   32   32   60
CONECT   32   61
CONECT   33   34   35   62
CONECT   34   63   64   65
CONECT   35   66   67   68
CONECT   36   37   37   69
CONECT   37   70
END

HMDB0253716
     RDKit          3D
Ispinesib
 70 73  0  0  0  0  0  0  0  0999 V2000
   -5.4122   -2.4598    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.5530    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -2.0960    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.2616    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    0.0981    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.0240    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.2736    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    0.9934   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.2238   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.7655   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.9905   -2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.8122   -2.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.2287   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.2751    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.7502    1.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3359    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.7980    3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    2.4048    4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    2.9887    5.9169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    2.5402    4.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.0939    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    1.4959    2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    1.0303    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.1346    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.4217   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.0255   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.2650   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.1441   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -3.3385    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -3.6543   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -2.8122   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.6421   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.9355   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.3049   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.2897   -3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    0.5939    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -0.1932    2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -2.1406    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -2.4934    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -3.4940    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -3.1749    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.7478   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.2819   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    3.0240   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.9022   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    2.4191   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.4208   -3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    3.7867   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.9928   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.3916   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.8862    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.6730    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.0137    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    2.1866    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.1962   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.6951   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.9178    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -4.0101    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -4.5848   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -3.0495   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.9869   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.3541   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -2.2386   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.7568   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.0278   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.1501   -4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.1245   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.4483   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.6883    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    0.2696    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
 25 14  1  0
 32 27  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃ClN₄O₂

Average Molecular Weight

517.07

Monoisotopic Molecular Weight

516.229204

IUPAC Name

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

Traditional Name

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

CAS Registry Number

Not Available

SMILES

CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C=CC(Cl)=C2)C(=O)N1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3

InChI Key

QJZRFPJCWMNVAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

N,N-dialkyl-p-toluamides

Alternative Parents

Substituents

N,n-dialkyl-p-toluamide
Diazanaphthalene
Quinazoline
Benzamide
Benzoic acid or derivatives
Benzoyl
Pyrimidone
Aryl chloride
Aryl halide
Pyrimidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organohalogen compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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: HMDB0253716)

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	4.71	ALOGPS
logP	5.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.42 m³·mol⁻¹	ChemAxon
Polarizability	56.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.175	30932474
DeepCCS	[M-H]-	210.78	30932474
DeepCCS	[M-2H]-	243.663	30932474
DeepCCS	[M+Na]+	219.102	30932474
AllCCS	[M+H]+	224.0	32859911
AllCCS	[M+H-H2O]+	222.3	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	226.1	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	218.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ispinesib	CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C=CC(Cl)=C2)C(=O)N1CC1=CC=CC=C1	5278.3	Standard polar	33892256
Ispinesib	CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C=CC(Cl)=C2)C(=O)N1CC1=CC=CC=C1	4109.3	Standard non polar	33892256
Ispinesib	CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C=CC(Cl)=C2)C(=O)N1CC1=CC=CC=C1	3985.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ispinesib,1TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4123.4	Semi standard non polar	33892256
Ispinesib,1TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	3719.9	Standard non polar	33892256
Ispinesib,1TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	5179.8	Standard polar	33892256
Ispinesib,2TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C)[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4250.9	Semi standard non polar	33892256
Ispinesib,2TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C)[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	3782.3	Standard non polar	33892256
Ispinesib,2TMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C)[Si](C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4990.9	Standard polar	33892256
Ispinesib,1TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4286.3	Semi standard non polar	33892256
Ispinesib,1TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	3847.5	Standard non polar	33892256
Ispinesib,1TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	5192.6	Standard polar	33892256
Ispinesib,2TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4615.7	Semi standard non polar	33892256
Ispinesib,2TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4026.8	Standard non polar	33892256
Ispinesib,2TBDMS,isomer #1	CC1=CC=C(C(=O)N(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C2=NC3=CC(Cl)=CC=C3C(=O)N2CC2=CC=CC=C2)C(C)C)C=C1	4995.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 10V, Positive-QTOF	splash10-014i-0700090000-c95f380c9fbbe72119b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 20V, Positive-QTOF	splash10-014i-2912430000-114a14681710066b5af6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 40V, Positive-QTOF	splash10-0006-9301000000-58a17b3eea2fe31ca089	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 10V, Negative-QTOF	splash10-014i-0301190000-08705423e8c27266daa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 20V, Negative-QTOF	splash10-0ap0-1513900000-909a9e43369c62ffc81b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ispinesib 40V, Negative-QTOF	splash10-00ko-6947320000-2eb967a85c925e078cf6	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

4953367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450817

PDB ID

Not Available

ChEBI ID

93772

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 Ispinesib (HMDB0253716)

MOL for HMDB0253716 (Ispinesib)

3D MOL for HMDB0253716 (Ispinesib)

3D SDF for HMDB0253716 (Ispinesib)

3D-SDF for HMDB0253716 (Ispinesib)

PDB for HMDB0253716 (Ispinesib)

3D PDB for HMDB0253716 (Ispinesib)

SMILES for HMDB0253716 (Ispinesib)

INCHI for HMDB0253716 (Ispinesib)

Structure for HMDB0253716 (Ispinesib)

3D Structure for HMDB0253716 (Ispinesib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra