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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:17:53 UTC
Update Date2022-08-12 20:09:36 UTC
Metabolite IDMMDBc0056143
Metabolite Identification
Common NameN-carbamoyl-2-oxoglycine
DescriptionOxalurate, also known as oxaluric acid or oxalurate anion, belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Oxalurate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecddcbcb00>


  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:0x00007fecddcbcb00>

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3D SDF for #<Metabolite:0x00007fecddcbcb00>

  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:0x00007fecddcbcb00>
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PDB for #<Metabolite:0x00007fecddcbcb00>
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:0x00007fecddcbcb00>
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SMILES for #<Metabolite:0x00007fecddcbcb00>
OC(=N)N=C([O-])C(O)=O
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INCHI for #<Metabolite:0x00007fecddcbcb00>
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