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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:10 UTC
Update Date2022-08-12 20:09:21 UTC
Metabolite IDMMDBc0055401
Metabolite Identification
Common Name3-oxo-3-ureidopropanoic acid
Description3-Oxo-3-ureidopropanoate belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group. Based on a literature review very few articles have been published on 3-Oxo-3-ureidopropanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd22be640>


  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:0x00007fecd22be640>

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3D SDF for #<Metabolite:0x00007fecd22be640>

  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:0x00007fecd22be640>
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PDB for #<Metabolite:0x00007fecd22be640>
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:0x00007fecd22be640>
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SMILES for #<Metabolite:0x00007fecd22be640>
OC(=N)N=C([O-])CC(O)=O
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INCHI for #<Metabolite:0x00007fecd22be640>
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