Showing metabocard for dialurate (MMDBc0055913)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:35 UTC
Update Date2025-10-07 16:09:27 UTC
Metabolite IDMMDBc0055913
Metabolite Identification
Common Namedialurate
Descriptiondialurate is a metabolite belonging to the class of uric acid derivatives. There is limited literature available on dialurate, indicating that further research is needed to fully understand its biological significance and potential implications in health and disease.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fae00b9be90>


  Mrv1652306172222102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007fae00b9be90>

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3D SDF for #<Metabolite:0x00007fae00b9be90>

  Mrv1652306172222102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0055913

> <DATABASE_NAME>
MIME

> <SMILES>
O[C-]1C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1

> <INCHI_KEY>
OYSYBUXEAFXXMH-UHFFFAOYSA-N

> <FORMULA>
C4H3N2O4

> <MOLECULAR_WEIGHT>
143.079

> <EXACT_MASS>
143.009830165

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.835003179619003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-oxo-2,5-dihydropyrimidin-5-ide

> <JCHEM_LOGP>
-1.251199942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.0855968421353155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6797733922664451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3400211310534536

> <JCHEM_POLAR_SURFACE_AREA>
102.48000000000002

> <JCHEM_REFRACTIVITY>
28.536699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-oxo-5H-pyrimidin-5-ide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fae00b9be90>
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PDB for #<Metabolite:0x00007fae00b9be90>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C-1
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    5    8                                                  
CONECT    3    1    6    9                                                  
CONECT    4    5    6   10                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fae00b9be90>
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SMILES for #<Metabolite:0x00007fae00b9be90>
O[C-]1C(O)=NC(=O)N=C1O
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INCHI for #<Metabolite:0x00007fae00b9be90>
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1
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Synonyms
ValueSource
Dialuric acidGenerator
Molecular FormulaC4H3N2O4
Average Mass143.079
Monoisotopic Mass143.009830165
IUPAC Name4,5,6-trihydroxy-2-oxo-2,5-dihydropyrimidin-5-ide
Traditional Name4,5,6-trihydroxy-2-oxo-5H-pyrimidin-5-ide
CAS Registry NumberNot Available
SMILES
O[C-]1C(O)=NC(=O)N=C1O
InChI Identifier
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1
InChI KeyOYSYBUXEAFXXMH-UHFFFAOYSA-N