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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:29:34 UTC

Update Date

2021-09-26 23:05:14 UTC

HMDB ID

HMDB0252568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gabazine

Description

Gabazine belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. Based on a literature review a significant number of articles have been published on Gabazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gabazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gabazine 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

HMDB0252568
     RDKit          3D
Gabazine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -6.3222    1.7810   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    0.6534   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.2269   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.8691    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.3152    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7039    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.1420    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -2.2349    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -2.6526    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.8981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -2.2430    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.8307   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.0917   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.9883    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.8280   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.0861   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.1355   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    1.8319   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.4673   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.4211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    0.8863   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5503   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773    2.0617   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    2.5968   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -1.3868    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.1813    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.8033    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -3.5080    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -3.0506    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.8087   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.2830   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.6582    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5178    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    2.4866   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.5417    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.2431   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9272   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.7531   -1.2994 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  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  2  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
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END


  Mrv1652309112112292D          

 21 22  0  0  0  0            999 V2000
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252568

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)

> <INCHI_KEY>
ACVGNKYJVGNLIL-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O3

> <MOLECULAR_WEIGHT>
287.319

> <EXACT_MASS>
287.126991419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.512026456492908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-imino-3-(4-methoxyphenyl)-1,6-dihydropyridazin-1-yl]butanoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.331518946273926

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10931388808806

> <JCHEM_PKA_STRONGEST_BASIC>
2.297962376782321

> <JCHEM_POLAR_SURFACE_AREA>
85.98

> <JCHEM_REFRACTIVITY>
90.07429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252568
     RDKit          3D
Gabazine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -6.3222    1.7810   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    0.6534   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.2269   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.8691    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.3152    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7039    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.1420    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -2.2349    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -2.6526    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.8981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -2.2430    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.8307   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.0917   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.9883    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.8280   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.0861   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.1355   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    1.8319   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.4673   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.4211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    0.8863   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5503   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773    2.0617   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    2.5968   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -1.3868    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.1813    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.8033    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -3.5080    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -3.0506    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.8087   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.2830   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.6582    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5178    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    2.4866   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.5417    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.2431   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9272   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.7531   -1.2994 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  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  2  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
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 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     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0252568
HETATM    1  C1  UNL     1      -6.322   1.781  -1.045  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.002   0.653  -0.258  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.679   0.227  -0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.469  -0.869   0.682  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.154  -1.315   0.861  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.067  -0.704   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.682  -1.142   0.459  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.365  -2.235   1.221  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.966  -2.653   1.378  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.913  -1.898   0.722  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.152  -2.243   0.835  1.00  0.00           N  
HETATM   12  N2  UNL     1       1.593  -0.831  -0.022  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.671  -0.092  -0.681  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.160   0.988   0.237  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.262   1.828  -0.306  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.492   1.086  -0.643  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.678  -0.135  -0.504  1.00  0.00           O  
HETATM   18  O3  UNL     1       6.551   1.832  -1.170  1.00  0.00           O  
HETATM   19  N3  UNL     1       0.330  -0.467  -0.146  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.353   0.421  -0.495  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.627   0.886  -0.693  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.251   1.550  -2.133  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.377   2.062  -0.830  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.632   2.597  -0.742  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.296  -1.387   1.152  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.003  -2.181   1.476  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.136  -2.803   1.722  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.185  -3.508   1.978  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.448  -3.051   1.392  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.491  -0.809  -0.872  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.339   0.283  -1.656  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.290   1.658   0.440  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.526   0.518   1.179  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.945   2.487  -1.141  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.550   2.542   0.521  1.00  0.00           H  
HETATM   36  H15 UNL     1       7.260   2.243  -0.549  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.525   0.927  -0.957  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.861   1.753  -1.299  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   19   19
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   11   29
CONECT   12   13   19
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   17   18
CONECT   18   36
CONECT   20   21   21   37
CONECT   21   38
END

HMDB0252568
     RDKit          3D
Gabazine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -6.3222    1.7810   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    0.6534   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.2269   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.8691    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.3152    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7039    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.1420    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -2.2349    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -2.6526    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.8981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -2.2430    0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.8307   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.0917   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.9883    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.8280   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.0861   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.1355   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    1.8319   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.4673   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.4211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    0.8863   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5503   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773    2.0617   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    2.5968   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -1.3868    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.1813    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.8033    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -3.5080    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -3.0506    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.8087   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.2830   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.6582    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5178    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    2.4866   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.5417    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.2431   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9272   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.7531   -1.2994 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  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  2  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
  9 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 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
6-Amino-5-methyl-3-(4-methoxyphenyl)-1-pyridaziniumbutyric acid, bromide	MeSH

Chemical Formula

C₁₅H₁₇N₃O₃

Average Molecular Weight

287.319

Monoisotopic Molecular Weight

287.126991419

IUPAC Name

4-[6-imino-3-(4-methoxyphenyl)-1,6-dihydropyridazin-1-yl]butanoic acid

Traditional Name

4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1

InChI Identifier

InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)

InChI Key

ACVGNKYJVGNLIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Imidolactam
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methoxybenzene (CHEBI:34968 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1	ALOGPS
logP	1.33	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.07 m³·mol⁻¹	ChemAxon
Polarizability	30.51 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]+	172.556	30932474
DeepCCS	[M-H]-	170.198	30932474
DeepCCS	[M-2H]-	203.101	30932474
DeepCCS	[M+Na]+	178.649	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	169.6	32859911
AllCCS	[M+Na]+	170.5	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.4	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gabazine	COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1	4341.2	Standard polar	33892256
Gabazine	COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1	2653.6	Standard non polar	33892256
Gabazine	COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1	2841.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gabazine,2TMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)C=C2)C=C1	2670.1	Semi standard non polar	33892256
Gabazine,2TMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)C=C2)C=C1	2875.4	Standard non polar	33892256
Gabazine,2TMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)C=C2)C=C1	3660.2	Standard polar	33892256
Gabazine,2TBDMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3159.8	Semi standard non polar	33892256
Gabazine,2TBDMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3301.2	Standard non polar	33892256
Gabazine,2TBDMS,isomer #1	COC1=CC=C(C2=NN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3704.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2290000000-0bf5ed94b3868d6e9d32	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gabazine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Gabazine 10V, Negative-QTOF	splash10-0udr-0190000000-11bac1cc0c75ecaa1e23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gabazine 20V, Negative-QTOF	splash10-0w2l-0390000000-f14538ff21f64e771df8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gabazine 40V, Negative-QTOF	splash10-05ai-1900000000-d863c5fbb2181f69410f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gabazine 10V, Positive-QTOF	splash10-0079-0090000000-14f3d46e23dadef58753	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gabazine 20V, Positive-QTOF	splash10-0f76-0090000000-2284b981540f6af1da32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gabazine 40V, Positive-QTOF	splash10-006x-3920000000-4241b3ffa67f91d89fb2	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

21509471

KEGG Compound ID

C13796

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gabazine

METLIN ID

Not Available

PubChem Compound

107896

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 Gabazine (HMDB0252568)

MOL for HMDB0252568 (Gabazine)

3D MOL for HMDB0252568 (Gabazine)

3D SDF for HMDB0252568 (Gabazine)

3D-SDF for HMDB0252568 (Gabazine)

PDB for HMDB0252568 (Gabazine)

3D PDB for HMDB0252568 (Gabazine)

SMILES for HMDB0252568 (Gabazine)

INCHI for HMDB0252568 (Gabazine)

Structure for HMDB0252568 (Gabazine)

3D Structure for HMDB0252568 (Gabazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra