Showing metabocard for Diphenazithionin (MMDBc0006555)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:42:36 UTC
Update Date2025-10-07 16:05:11 UTC
Metabolite IDMMDBc0006555
Metabolite Identification
Common NameDiphenazithionin
DescriptionDiphenazithionin is a member of the chemical class of organophosphates. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and effects.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd3f35ef708>


  Mrv1533004241515422D          

 44 49  0  0  0  0            999 V2000
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    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   -5.3625    0.0000 N   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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -2.1434   -2.8875    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
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   -0.7145   -3.7125    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  2  0  0  0  0
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 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fd3f35ef708>

Download
3D SDF for #<Metabolite:0x00007fd3f35ef708>

  Mrv1533004241515422D          

 44 49  0  0  0  0            999 V2000
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    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   -5.3625    0.0000 N   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
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   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -2.1434   -2.8875    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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    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
  3  5  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
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 29 30  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
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  5 41  2  0  0  0  0
 32 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006555

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)C1=C2N=C3C=CC=C(C(O)=O)C3=NC2=CC(SC2=CC(C(=O)OC)=C3N=C4C=CC=C(C(O)=O)C4=NC3=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18N4O9S/c1-42-29(40)15-9-12(10-19-23(15)31-17-7-3-5-13(27(36)37)21(17)33-19)44-20-11-16(30(41)43-2)24-25(26(20)35)34-22-14(28(38)39)6-4-8-18(22)32-24/h3-11,35H,1-2H3,(H,36,37)(H,38,39)

> <INCHI_KEY>
UHLDAFHHLLDMRD-UHFFFAOYSA-N

> <FORMULA>
C30H18N4O9S

> <MOLECULAR_WEIGHT>
610.55

> <EXACT_MASS>
610.07944935

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
60.74963220880549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.354569626000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.953062839924558

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.351708207862408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.337298355313553

> <JCHEM_POLAR_SURFACE_AREA>
198.98999999999998

> <JCHEM_REFRACTIVITY>
153.48319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fd3f35ef708>
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PDB for #<Metabolite:0x00007fd3f35ef708>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   16   29                                                  
CONECT   29   28    9   30                                                  
CONECT   30   29                                                            
CONECT   31    7   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    5   32                                                  
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

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3D PDB for #<Metabolite:0x00007fd3f35ef708>
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SMILES for #<Metabolite:0x00007fd3f35ef708>
COC(=O)C1=C2N=C3C=CC=C(C(O)=O)C3=NC2=CC(SC2=CC(C(=O)OC)=C3N=C4C=CC=C(C(O)=O)C4=NC3=C2O)=C1
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INCHI for #<Metabolite:0x00007fd3f35ef708>
InChI=1S/C30H18N4O9S/c1-42-29(40)15-9-12(10-19-23(15)31-17-7-3-5-13(27(36)37)21(17)33-19)44-20-11-16(30(41)43-2)24-25(26(20)35)34-22-14(28(38)39)6-4-8-18(22)32-24/h3-11,35H,1-2H3,(H,36,37)(H,38,39)
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Synonyms
ValueSource
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylateGenerator
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulphanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylateGenerator
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulphanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acidGenerator
Molecular FormulaC30H18N4O9S
Average Mass610.55
Monoisotopic Mass610.07944935
IUPAC Name8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid
Traditional Name8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C2N=C3C=CC=C(C(O)=O)C3=NC2=CC(SC2=CC(C(=O)OC)=C3N=C4C=CC=C(C(O)=O)C4=NC3=C2O)=C1
InChI Identifier
InChI=1S/C30H18N4O9S/c1-42-29(40)15-9-12(10-19-23(15)31-17-7-3-5-13(27(36)37)21(17)33-19)44-20-11-16(30(41)43-2)24-25(26(20)35)34-22-14(28(38)39)6-4-8-18(22)32-24/h3-11,35H,1-2H3,(H,36,37)(H,38,39)
InChI KeyUHLDAFHHLLDMRD-UHFFFAOYSA-N