Showing metabocard for 2-oxosuccinamate (MMDBc0054187)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:57:58 UTC
Update Date2022-09-01 02:27:44 UTC
Metabolite IDMMDBc0054187
Metabolite Identification
Common Name2-oxosuccinamate
Description2-Oxosuccinamate, also known as oxaloacetamid or g-aminooxaloacetate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxosuccinamate is a very strong basic compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d4a9a1f0>


  Mrv0541 05161317552D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2d4a9a1f0>

HMDB0060350
     RDKit          3D
2-Oxosuccinamate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9280    1.3221    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2980   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0401   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.5922    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.6378    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -1.4812    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.2230   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.0930   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.1404   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.9619   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.6700   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.6661    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3515    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.3204   -0.2530 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  9 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2d4a9a1f0>


  Mrv0541 05161317552D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054187

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=N)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)

> <INCHI_KEY>
ONGPAWNLFDCRJE-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4

> <MOLECULAR_WEIGHT>
131.0868

> <EXACT_MASS>
131.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.524415382382099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.6570018988778004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.802877393564222

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4805393998090324

> <JCHEM_PKA_STRONGEST_BASIC>
7.294690176658952

> <JCHEM_POLAR_SURFACE_AREA>
98.45000000000002

> <JCHEM_REFRACTIVITY>
37.092600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaloacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d4a9a1f0>

HMDB0060350
     RDKit          3D
2-Oxosuccinamate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9280    1.3221    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2980   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0401   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.5922    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.6378    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -1.4812    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.2230   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.0930   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.1404   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.9619   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.6700   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.6661    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3515    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.3204   -0.2530 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  9 14  1  0
M  END
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PDB for #<Metabolite:0x00007fe2d4a9a1f0>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.541   0.770   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    6                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2    8    9                                                  
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fe2d4a9a1f0>

COMPND    HMDB0060350
HETATM    1  N1  UNL     1      -1.928   1.322   0.356  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.342   0.298  -0.140  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.488   0.040  -1.487  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.530  -0.592   0.685  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.905  -0.638   0.361  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.618  -1.481   0.961  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.568   0.223  -0.605  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.877   1.093  -1.214  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.907   0.140  -0.891  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.509   1.962  -0.228  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.195  -0.670  -1.727  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.893  -1.666   0.640  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.656  -0.352   1.786  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.667   0.320  -0.253  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   14
END
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SMILES for #<Metabolite:0x00007fe2d4a9a1f0>

OC(=N)CC(=O)C(O)=O
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INCHI for #<Metabolite:0x00007fe2d4a9a1f0>

InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)
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Synonyms
ValueSource
gamma-AminooxaloacetateChEBI
OxaloacetamidChEBI
2-Oxosuccinamic acidKegg
OxaloacetamideKegg
g-AminooxaloacetateGenerator
g-Aminooxaloacetic acidGenerator
gamma-Aminooxaloacetic acidGenerator
Γ-aminooxaloacetateGenerator
Γ-aminooxaloacetic acidGenerator
2-OxosuccinamateChEBI
Molecular FormulaC4H5NO4
Average Mass131.0868
Monoisotopic Mass131.021857653
IUPAC Name3-(C-hydroxycarbonimidoyl)-2-oxopropanoic acid
Traditional Nameoxaloacetamide
CAS Registry NumberNot Available
SMILES
OC(=N)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)
InChI KeyONGPAWNLFDCRJE-UHFFFAOYSA-N