Showing metabocard for 3-oxo-3-ureidopropanoic acid (MMDBc0055401)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:10 UTC
Update Date2025-10-07 16:09:06 UTC
Metabolite IDMMDBc0055401
Metabolite Identification
Common Name3-oxo-3-ureidopropanoic acid
Description3-oxo-3-ureidopropanoic acid is a member of the class of organic compounds known as ureido acids. There is limited literature available regarding this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564323741ed8>


  Mrv1652306172221512D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    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
    2.0625    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
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  4  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x0000564323741ed8>

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3D SDF for #<Metabolite:0x0000564323741ed8>

  Mrv1652306172221512D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    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
    2.0625    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
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  4  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055401

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1

> <INCHI_KEY>
UCUUMUFWVSUBOL-UHFFFAOYSA-M

> <FORMULA>
C4H5N2O4

> <MOLECULAR_WEIGHT>
145.095

> <EXACT_MASS>
145.025480229

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.495618484549478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carboxy-1-[(C-hydroxycarbonimidoyl)imino]ethan-1-olate

> <JCHEM_LOGP>
-0.9272290196736278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9069157163291512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2119750738772344

> <JCHEM_PKA_STRONGEST_BASIC>
2.5271854531739466

> <JCHEM_POLAR_SURFACE_AREA>
116.80000000000001

> <JCHEM_REFRACTIVITY>
51.0612

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-carboxy-1-(C-hydroxycarbonimidoylimino)ethanolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000564323741ed8>
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PDB for #<Metabolite:0x0000564323741ed8>
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       2.310   1.334   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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9                                                  
CONECT    4    5    6   10                                                  
CONECT    5    4                                                            
CONECT    6    2    4                                                       
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x0000564323741ed8>
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SMILES for #<Metabolite:0x0000564323741ed8>
OC(=N)N=C([O-])CC(O)=O
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INCHI for #<Metabolite:0x0000564323741ed8>
InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1
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Synonyms
ValueSource
3-oxo-3-Ureidopropanoic acidGenerator
Molecular FormulaC4H5N2O4
Average Mass145.095
Monoisotopic Mass145.025480229
IUPAC Name2-carboxy-1-[(C-hydroxycarbonimidoyl)imino]ethan-1-olate
Traditional Name2-carboxy-1-(C-hydroxycarbonimidoylimino)ethanolate
CAS Registry NumberNot Available
SMILES
OC(=N)N=C([O-])CC(O)=O
InChI Identifier
InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1
InChI KeyUCUUMUFWVSUBOL-UHFFFAOYSA-M