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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:27:00 UTC

Update Date

2021-09-26 23:02:59 UTC

HMDB ID

HMDB0251144

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diaveridine

Description

diaveridine, also known as egis-5645, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on diaveridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diaveridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diaveridine 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

HMDB0251144
     RDKit          3D
Diaveridine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.6947   -0.4304    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.0854    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.2501    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0790    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3805    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.8845   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.2654   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -0.5638   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.1738    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.5125    1.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    0.7069    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.2971    2.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.3385    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.6763   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.3170   -1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.0637   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.2447   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.0813   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.6360   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.5140    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.1698    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.3667    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.5009    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0239    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.3744   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1347   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -2.1722    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.0066    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.2395    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    2.2802    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.8699   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.3737   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.3907   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    2.1246   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8655   -3.5587 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
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  3
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
M  END


  Mrv1572004221605102D          

 19 20  0  0  0  0            999 V2000
    1.4289   -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
    2.8579   -2.4750    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251144

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

> <INCHI_KEY>
LDBTVAXGKYIFHO-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O2

> <MOLECULAR_WEIGHT>
260.297

> <EXACT_MASS>
260.127325771

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.036282329185244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-diimine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.0508126223333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.57237448078111

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.136433033498854

> <JCHEM_PKA_STRONGEST_BASIC>
6.305249768087322

> <JCHEM_POLAR_SURFACE_AREA>
90.22000000000001

> <JCHEM_REFRACTIVITY>
92.89280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diaveridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251144
     RDKit          3D
Diaveridine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.6947   -0.4304    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.0854    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.2501    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0790    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3805    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.8845   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.2654   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -0.5638   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.1738    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.5125    1.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    0.7069    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.2971    2.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.3385    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.6763   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.3170   -1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.0637   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.2447   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.0813   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.6360   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.5140    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.1698    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.3667    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.5009    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0239    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.3744   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1347   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -2.1722    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.0066    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.2395    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    2.2802    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.8699   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.3737   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.3907   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    2.1246   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8655   -3.5587 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
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  3
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -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  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   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  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    8    9                                                       
CONECT    6    8   11                                                       
CONECT    7    9   16                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5    7   12                                                  
CONECT   10    4   11   18                                                  
CONECT   11    6   10   19                                                  
CONECT   12    9   14   17                                                  
CONECT   13   15   16   17                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16    7   13                                                       
CONECT   17   12   13                                                       
CONECT   18    1   10                                                       
CONECT   19    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0251144
HETATM    1  C1  UNL     1      -4.695  -0.430   1.780  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.135   0.085   0.597  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.812  -0.250   0.252  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.051  -1.079   1.052  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.753  -1.380   0.672  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.167  -0.884  -0.490  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.206  -1.265  -0.820  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.264  -0.564  -0.083  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.786  -1.174   1.050  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.713  -0.513   1.754  1.00  0.00           N  
HETATM   11  C9  UNL     1       4.163   0.707   1.418  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.069   1.297   2.155  1.00  0.00           N  
HETATM   13  N3  UNL     1       3.686   1.339   0.324  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.733   0.676  -0.413  1.00  0.00           C  
HETATM   15  N4  UNL     1       2.347   1.317  -1.477  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.925  -0.064  -1.280  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.240   0.245  -0.899  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.044   1.081  -1.683  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.539   1.636  -2.884  1.00  0.00           C  
HETATM   20  H1  UNL     1      -4.995  -1.514   1.687  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.614   0.170   2.047  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.002  -0.367   2.628  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.450  -1.501   1.972  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.139  -2.024   1.277  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.357  -2.374  -0.667  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.355  -1.135  -1.929  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.445  -2.172   1.361  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.097  -1.007   2.620  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.433   2.240   1.917  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.023   2.280   0.053  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.663   0.870  -2.095  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.584   0.374  -2.212  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.740   2.391  -2.672  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.360   2.125  -3.455  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.094   0.865  -3.559  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   16
CONECT    7    8   25   26
CONECT    8    9    9   14
CONECT    9   10   27
CONECT   10   11   28
CONECT   11   12   12   13
CONECT   12   29
CONECT   13   14   30
CONECT   14   15   15
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19
CONECT   19   33   34   35
END

HMDB0251144
     RDKit          3D
Diaveridine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.6947   -0.4304    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.0854    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.2501    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0790    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3805    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.8845   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.2654   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -0.5638   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.1738    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.5125    1.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    0.7069    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.2971    2.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.3385    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.6763   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.3170   -1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.0637   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.2447   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.0813   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.6360   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.5140    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.1698    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.3667    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.5009    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0239    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.3744   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1347   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -2.1722    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.0066    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.2395    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    2.2802    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.8699   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.3737   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.3907   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    2.1246   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8655   -3.5587 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
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  3
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine	ChEBI
2,4-Diamino-5-veratrylpyrimidine	ChEBI
5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine	ChEBI
5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine	ChEBI
Diaveridin	ChEBI
Diaveridina	ChEBI
Diaveridinum	ChEBI
EGIS-5645	MeSH
Diaveridine monohydrochloride	MeSH

Chemical Formula

C₁₃H₁₆N₄O₂

Average Molecular Weight

260.297

Monoisotopic Molecular Weight

260.127325771

IUPAC Name

5-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-diimine

Traditional Name

diaveridine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1

InChI Identifier

InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

InChI Key

LDBTVAXGKYIFHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:123115 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.44	ALOGPS
logP	1.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.89 m³·mol⁻¹	ChemAxon
Polarizability	27.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.063	30932474
DeepCCS	[M-H]-	161.705	30932474
DeepCCS	[M-2H]-	194.591	30932474
DeepCCS	[M+Na]+	170.156	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	165.0	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diaveridine	COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1	3961.8	Standard polar	33892256
Diaveridine	COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1	2669.0	Standard non polar	33892256
Diaveridine	COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1	2782.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diaveridine,1TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	2551.6	Semi standard non polar	33892256
Diaveridine,1TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	2534.7	Standard non polar	33892256
Diaveridine,1TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	4044.2	Standard polar	33892256
Diaveridine,1TMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2360.4	Semi standard non polar	33892256
Diaveridine,1TMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2604.6	Standard non polar	33892256
Diaveridine,1TMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	4013.2	Standard polar	33892256
Diaveridine,1TMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2537.1	Semi standard non polar	33892256
Diaveridine,1TMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2509.5	Standard non polar	33892256
Diaveridine,1TMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	4105.8	Standard polar	33892256
Diaveridine,1TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2409.6	Semi standard non polar	33892256
Diaveridine,1TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2532.8	Standard non polar	33892256
Diaveridine,1TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	4040.5	Standard polar	33892256
Diaveridine,2TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2441.9	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2588.2	Standard non polar	33892256
Diaveridine,2TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	3753.7	Standard polar	33892256
Diaveridine,2TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2589.8	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2615.2	Standard non polar	33892256
Diaveridine,2TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	3817.9	Standard polar	33892256
Diaveridine,2TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2419.0	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2626.5	Standard non polar	33892256
Diaveridine,2TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	3808.8	Standard polar	33892256
Diaveridine,2TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2397.8	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2633.2	Standard non polar	33892256
Diaveridine,2TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	3771.0	Standard polar	33892256
Diaveridine,2TMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2314.4	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2639.5	Standard non polar	33892256
Diaveridine,2TMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	3790.5	Standard polar	33892256
Diaveridine,2TMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2419.9	Semi standard non polar	33892256
Diaveridine,2TMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2583.0	Standard non polar	33892256
Diaveridine,2TMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	3796.6	Standard polar	33892256
Diaveridine,3TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2528.5	Semi standard non polar	33892256
Diaveridine,3TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2652.3	Standard non polar	33892256
Diaveridine,3TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	3501.4	Standard polar	33892256
Diaveridine,3TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2452.5	Semi standard non polar	33892256
Diaveridine,3TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2680.3	Standard non polar	33892256
Diaveridine,3TMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	3536.6	Standard polar	33892256
Diaveridine,3TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2509.1	Semi standard non polar	33892256
Diaveridine,3TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2711.6	Standard non polar	33892256
Diaveridine,3TMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	3577.0	Standard polar	33892256
Diaveridine,3TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2426.8	Semi standard non polar	33892256
Diaveridine,3TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2674.0	Standard non polar	33892256
Diaveridine,3TMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	3486.5	Standard polar	33892256
Diaveridine,4TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2589.0	Semi standard non polar	33892256
Diaveridine,4TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2701.2	Standard non polar	33892256
Diaveridine,4TMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	3276.9	Standard polar	33892256
Diaveridine,1TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	2789.0	Semi standard non polar	33892256
Diaveridine,1TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	2716.7	Standard non polar	33892256
Diaveridine,1TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	4016.0	Standard polar	33892256
Diaveridine,1TBDMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	2644.4	Semi standard non polar	33892256
Diaveridine,1TBDMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	2805.6	Standard non polar	33892256
Diaveridine,1TBDMS,isomer #2	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	4039.2	Standard polar	33892256
Diaveridine,1TBDMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	2721.0	Semi standard non polar	33892256
Diaveridine,1TBDMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	2721.9	Standard non polar	33892256
Diaveridine,1TBDMS,isomer #3	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	4016.4	Standard polar	33892256
Diaveridine,1TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2689.3	Semi standard non polar	33892256
Diaveridine,1TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2733.7	Standard non polar	33892256
Diaveridine,1TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4076.5	Standard polar	33892256
Diaveridine,2TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	2938.5	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	3011.9	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	3800.1	Standard polar	33892256
Diaveridine,2TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	2977.6	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3018.3	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3745.1	Standard polar	33892256
Diaveridine,2TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2902.8	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3016.4	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3836.4	Standard polar	33892256
Diaveridine,2TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	2829.5	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3044.2	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3744.4	Standard polar	33892256
Diaveridine,2TBDMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2780.1	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3031.8	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #5	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3846.3	Standard polar	33892256
Diaveridine,2TBDMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2839.7	Semi standard non polar	33892256
Diaveridine,2TBDMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2983.4	Standard non polar	33892256
Diaveridine,2TBDMS,isomer #6	COC1=CC=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3805.0	Standard polar	33892256
Diaveridine,3TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3131.6	Semi standard non polar	33892256
Diaveridine,3TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3210.2	Standard non polar	33892256
Diaveridine,3TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3580.6	Standard polar	33892256
Diaveridine,3TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3098.0	Semi standard non polar	33892256
Diaveridine,3TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3216.8	Standard non polar	33892256
Diaveridine,3TBDMS,isomer #2	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3652.2	Standard polar	33892256
Diaveridine,3TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3109.8	Semi standard non polar	33892256
Diaveridine,3TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3251.4	Standard non polar	33892256
Diaveridine,3TBDMS,isomer #3	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3621.7	Standard polar	33892256
Diaveridine,3TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3012.6	Semi standard non polar	33892256
Diaveridine,3TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3238.5	Standard non polar	33892256
Diaveridine,3TBDMS,isomer #4	COC1=CC=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3601.0	Standard polar	33892256
Diaveridine,4TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3337.3	Semi standard non polar	33892256
Diaveridine,4TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3351.6	Standard non polar	33892256
Diaveridine,4TBDMS,isomer #1	COC1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3506.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diaveridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0292-0390000000-50394dfda4520cde0347	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diaveridine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine -1V, Positive-QTOF	splash10-01ot-0190000000-84742c024aaaea6d94c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 90V, Positive-QTOF	splash10-00e9-3930000000-159c8afa50eb109fcfe4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 15V, Positive-QTOF	splash10-03di-0090000000-c6f5818904d2e1a31e31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 75V, Positive-QTOF	splash10-006t-2790000000-3030095815fc036d89a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 60V, Positive-QTOF	splash10-006t-0390000000-acd1fe06e7b46cc9c9a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 45V, Positive-QTOF	splash10-01vk-0390000000-ff6ca290d2bd4e945989	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diaveridine 30V, Positive-QTOF	splash10-03di-0090000000-0210e3fbc91357064620	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 10V, Positive-QTOF	splash10-03di-0090000000-737cd0e97f74399d7050	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 20V, Positive-QTOF	splash10-03di-0390000000-3798fedf07dcd807e212	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 40V, Positive-QTOF	splash10-00dj-3940000000-810d2b86eaa48f7ecea3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 10V, Negative-QTOF	splash10-0a4i-0090000000-979850fde10a86f639a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 20V, Negative-QTOF	splash10-0a4l-1090000000-1b83aa61277fccbc93ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 40V, Negative-QTOF	splash10-0006-7590000000-9847bc78e14f9088ea10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 10V, Positive-QTOF	splash10-03di-0090000000-2dfb37944647be88a151	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 20V, Positive-QTOF	splash10-03fr-0490000000-0528450178b32c9972fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 40V, Positive-QTOF	splash10-0ab9-1940000000-06f8ec0bee3e42f9fc6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 10V, Negative-QTOF	splash10-0a4i-0090000000-da9f0b575bb6872e1ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 20V, Negative-QTOF	splash10-052f-0490000000-b58653388d09a50d47e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaveridine 40V, Negative-QTOF	splash10-052f-5930000000-248004e00defd372b4ad	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

20162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21453

PDB ID

Not Available

ChEBI ID

123115

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 Diaveridine (HMDB0251144)

MOL for HMDB0251144 (Diaveridine)

3D MOL for HMDB0251144 (Diaveridine)

3D SDF for HMDB0251144 (Diaveridine)

3D-SDF for HMDB0251144 (Diaveridine)

PDB for HMDB0251144 (Diaveridine)

3D PDB for HMDB0251144 (Diaveridine)

SMILES for HMDB0251144 (Diaveridine)

INCHI for HMDB0251144 (Diaveridine)

Structure for HMDB0251144 (Diaveridine)

3D Structure for HMDB0251144 (Diaveridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra