Showing metabocard for Oxalureate (MMDBc0030085)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:53:20 UTC
Update Date2022-08-31 17:39:36 UTC
Metabolite IDMMDBc0030085
Metabolite Identification
Common NameOxalureate
DescriptionOxalureate is a member of the chemical class known as Isoureas. These are organic compounds containing the isourea group, with the general structure RN(R')C(=NR'')OR''', or its hydrocarbyl derivatives (R,R',R'',R'''=H, alkyl, aryl).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0824af28>

Structure #1
  Mrv0541 02241207032D          

  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  0  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
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb0824af28>

HMDB0303019
     RDKit          3D
Oxaluric acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.6376   -1.4228    0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.1702    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.4328   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.5740    0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.5261    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.2937    1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.2944   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.0049   -1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.3037   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.9774   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    1.1941   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    2.3004    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.1477   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  9 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb0824af28>

Structure #1
  Mrv0541 02241207032D          

  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  0  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
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030085

> <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)

> <INCHI_KEY>
UWBHMRBRLOJJAA-UHFFFAOYSA-N

> <FORMULA>
C3H4N2O4

> <MOLECULAR_WEIGHT>
132.0749

> <EXACT_MASS>
132.017106626

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.178805989199013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8277659361254961

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.929328352822345

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674337243753864

> <JCHEM_PKA_STRONGEST_BASIC>
2.253579704281219

> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001

> <JCHEM_REFRACTIVITY>
35.96169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalureate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb0824af28>

HMDB0303019
     RDKit          3D
Oxaluric acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.6376   -1.4228    0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.1702    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.4328   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.5740    0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.5261    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.2937    1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.2944   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.0049   -1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.3037   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.9774   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    1.1941   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    2.3004    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.1477   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  9 13  1  0
M  END
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PDB for #<Metabolite:0x00007fdb0824af28>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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+0
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:0x00007fdb0824af28>

COMPND    HMDB0303019
HETATM    1  N1  UNL     1      -1.638  -1.423   0.328  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.532  -0.170   0.043  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.325   0.433  -0.900  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.555   0.574   0.748  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.708   0.526   0.472  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.568   1.294   1.225  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.251  -0.294  -0.588  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.459  -1.005  -1.286  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.613  -0.304  -0.837  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.343  -1.977  -0.175  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.959   1.194  -0.644  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.601   2.300   1.042  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.153  -1.148  -0.617  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   12
CONECT    7    8    8    9
CONECT    9   13
END
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SMILES for #<Metabolite:0x00007fdb0824af28>

OC(=N)N=C(O)C(O)=O
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INCHI for #<Metabolite:0x00007fdb0824af28>

InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)
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Synonyms
ValueSource
MonooxalylureaChEBI
OnooxalylureaChEBI
OxalChEBI
OxalurateChEBI
Ureido(oxo)acetic acidChEBI
Oxaluric acidKegg
N-Carbamoyl-2-oxoglycineKegg
Ureido(oxo)acetateGenerator
OxalateGenerator
Oxalic acidGenerator
Oxalureic acidGenerator
OxalureateChEBI
Carbamoyloxamic acidMeSH
Molecular FormulaC3H4N2O4
Average Mass132.0749
Monoisotopic Mass132.017106626
IUPAC Name2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid
Traditional Nameoxalureate
CAS Registry Number585-05-7
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)
InChI KeyUWBHMRBRLOJJAA-UHFFFAOYSA-N