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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:30:20 UTC

Update Date

2021-09-26 22:57:14 UTC

HMDB ID

HMDB0247500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Verubulin

Description

Verubulin belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review a significant number of articles have been published on Verubulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Verubulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Verubulin 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

HMDB0247500
     RDKit          3D
Verubulin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.8798    0.3379    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.6407    0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.3884    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.8432    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.9921   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.0638   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.0785   -1.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1610   -2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.4319   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.7149   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.0901    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    3.5227    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    1.1525    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.1536    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -1.1077    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.4637    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.8406    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.8732   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5250   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3055   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -1.4849   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.6126    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.2167    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -0.0699    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.6860    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.9795   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.1728   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    0.5474   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1029   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    3.8252    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    3.7453    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    4.1289    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -0.8106    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2145    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8905   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -2.2239   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -2.1587   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.4594   -0.3744 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END

  Mrv1652309112102302D          

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247500

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

> <INCHI_KEY>
SNHCRNMVYDHVDT-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.653705510375005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9080082440000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.937524576702279

> <JCHEM_POLAR_SURFACE_AREA>
38.25

> <JCHEM_REFRACTIVITY>
83.58450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247500
     RDKit          3D
Verubulin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.8798    0.3379    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.6407    0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.3884    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.8432    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.9921   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.0638   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.0785   -1.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1610   -2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.4319   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.7149   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.0901    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    3.5227    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    1.1525    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.1536    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -1.1077    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.4637    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.8406    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.8732   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5250   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3055   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -1.4849   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.6126    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.2167    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -0.0699    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.6860    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.9795   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.1728   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    0.5474   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1029   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    3.8252    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    3.7453    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    4.1289    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -0.8106    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2145    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8905   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -2.2239   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -2.1587   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.4594   -0.3744 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0247500
HETATM    1  C1  UNL     1       5.880   0.338   1.157  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.055  -0.641   0.616  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.778  -0.388   0.143  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.181   0.843   0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.893   0.992  -0.351  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.178  -0.064  -0.860  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.136   0.079  -1.377  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.332  -0.161  -2.788  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.265   0.432  -0.585  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.536   1.715  -0.263  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.609   2.090   0.453  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.894   3.523   0.798  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.473   1.153   0.885  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.255  -0.154   0.594  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.145  -1.108   1.054  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.958  -2.464   0.794  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.854  -2.841   0.059  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.981  -1.873  -0.390  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.145  -0.525  -0.145  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.803  -1.306  -0.856  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.076  -1.485  -0.368  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.476   0.613   2.164  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.872   1.217   0.489  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.913  -0.070   1.306  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.709   1.686   0.537  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.424   1.980  -0.341  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.665  -1.173  -2.978  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.101   0.547  -3.215  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.596   0.103  -3.377  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.877   3.825   0.324  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.849   3.745   1.857  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.112   4.129   0.267  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.009  -0.811   1.629  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.660  -3.214   1.157  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.668  -3.890  -0.170  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.129  -2.224  -0.949  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.275  -2.159  -1.248  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.547  -2.459  -0.374  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   20
CONECT    7    8    9
CONECT    8   27   28   29
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   30   31   32
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   20   21   21   37
CONECT   21   38
END

HMDB0247500
     RDKit          3D
Verubulin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.8798    0.3379    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.6407    0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.3884    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.8432    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.9921   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.0638   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.0785   -1.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1610   -2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.4319   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.7149   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.0901    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    3.5227    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    1.1525    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.1536    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -1.1077    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.4637    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.8406    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.8732   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5250   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3055   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -1.4849   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.6126    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.2167    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -0.0699    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.6860    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.9795   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.1728   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    0.5474   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1029   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    3.8252    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    3.7453    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    4.1289    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -0.8106    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2145    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8905   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -2.2239   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -2.1587   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.4594   -0.3744 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Verubulin hydrochloride	HMDB
N-(4-Methoxyphenyl)-N,2-dimethylquinazolin-4-amine	HMDB

Chemical Formula

C₁₇H₁₇N₃O

Average Molecular Weight

279.343

Monoisotopic Molecular Weight

279.137162179

IUPAC Name

N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

Traditional Name

N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

InChI Key

SNHCRNMVYDHVDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Quinazolinamine
Quinazoline
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aniline or substituted anilines
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen 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: HMDB0247500)

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	3.8	ALOGPS
logP	3.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.58 m³·mol⁻¹	ChemAxon
Polarizability	30.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	199.987	30932474
DeepCCS	[M+Na]+	175.552	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.1	32859911
AllCCS	[M+NH4]+	170.1	32859911
AllCCS	[M+Na]+	171.1	32859911
AllCCS	[M-H]-	172.6	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	171.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verubulin	COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=CC=CC=C12	3421.5	Standard polar	33892256
Verubulin	COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=CC=CC=C12	2409.6	Standard non polar	33892256
Verubulin	COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=CC=CC=C12	2526.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Verubulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-1950000000-adb3c04377f51f925bdd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verubulin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 10V, Positive-QTOF	splash10-001i-0090000000-8b451fb293d397b9a8ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 20V, Positive-QTOF	splash10-001i-0290000000-8e5db7df618bd2abdc04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 40V, Positive-QTOF	splash10-00lu-0890000000-8fd84f94c7f778fd7088	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 10V, Negative-QTOF	splash10-004i-0090000000-ebb8a67b3473dd1c6058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 20V, Negative-QTOF	splash10-004i-0290000000-17a67a812e4b2e6cc7dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verubulin 40V, Negative-QTOF	splash10-00di-0900000000-71718387278e0a746911	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

9589686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11414799

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 Verubulin (HMDB0247500)

MOL for HMDB0247500 (Verubulin)

3D MOL for HMDB0247500 (Verubulin)

3D SDF for HMDB0247500 (Verubulin)

3D-SDF for HMDB0247500 (Verubulin)

PDB for HMDB0247500 (Verubulin)

3D PDB for HMDB0247500 (Verubulin)

SMILES for HMDB0247500 (Verubulin)

INCHI for HMDB0247500 (Verubulin)

Structure for HMDB0247500 (Verubulin)

3D Structure for HMDB0247500 (Verubulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra