Showing metabocard for N-carbamoyl-2-oxoglycine (MMDBc0056143)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:17:53 UTC
Update Date2025-10-07 16:09:35 UTC
Metabolite IDMMDBc0056143
Metabolite Identification
Common NameN-carbamoyl-2-oxoglycine
DescriptionN-carbamoyl-2-oxoglycine is a member of the class of amino acid derivatives. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9abcfbf898>


  Mrv1652306172222172D          

  9  8  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  4  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007f9abcfbf898>

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3D SDF for #<Metabolite:0x00007f9abcfbf898>

  Mrv1652306172222172D          

  9  8  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  4  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0056143

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=N)N=C([O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1

> <INCHI_KEY>
UWBHMRBRLOJJAA-UHFFFAOYSA-M

> <FORMULA>
C3H3N2O4

> <MOLECULAR_WEIGHT>
131.068

> <EXACT_MASS>
131.009830165

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.917413078257008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carboxy[(C-hydroxycarbonimidoyl)imino]methanolate

> <JCHEM_LOGP>
-0.9029366963221027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.763343605283977

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6498630914079335

> <JCHEM_PKA_STRONGEST_BASIC>
2.0910151243574857

> <JCHEM_POLAR_SURFACE_AREA>
116.8

> <JCHEM_REFRACTIVITY>
46.512

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
carboxy(C-hydroxycarbonimidoylimino)methanolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9abcfbf898>
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PDB for #<Metabolite:0x00007f9abcfbf898>
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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    7    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3                                                            
CONECT    5    1    3                                                       
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f9abcfbf898>
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SMILES for #<Metabolite:0x00007f9abcfbf898>
OC(=N)N=C([O-])C(O)=O
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INCHI for #<Metabolite:0x00007f9abcfbf898>
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1
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Synonyms
ValueSource
2-(Carbamoylamino)-2-oxoacetateChEBI
N-Carbamoyl-2-oxoglycineChEBI
Oxalurate anionChEBI
Oxalurate(1-)ChEBI
2-(Carbamoylamino)-2-oxoacetic acidGenerator
Oxaluric acid anionGenerator
Oxaluric acid(1-)Generator
Oxaluric acidGenerator
Carbamoyloxamic acidMeSH
Molecular FormulaC3H3N2O4
Average Mass131.068
Monoisotopic Mass131.009830165
IUPAC Namecarboxy[(C-hydroxycarbonimidoyl)imino]methanolate
Traditional Namecarboxy(C-hydroxycarbonimidoylimino)methanolate
CAS Registry NumberNot Available
SMILES
OC(=N)N=C([O-])C(O)=O
InChI Identifier
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1
InChI KeyUWBHMRBRLOJJAA-UHFFFAOYSA-M