Showing metabocard for (Z)-2-methylureidoacrylic acid (MMDBc0055081)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:31 UTC
Update Date2025-10-07 16:08:55 UTC
Metabolite IDMMDBc0055081
Metabolite Identification
Common Name(Z)-2-methylureidoacrylic acid
Description(Z)-2-methylureidoacrylic acid is a member of the class of amino acid derivatives. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fae009bec08>


  Mrv1652306172221412D          

 11 10  0  0  0  0            999 V2000
   -0.4125    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
    0.0000    0.0000    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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   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   -1.4289    0.0000 O   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   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fae009bec08>

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3D SDF for #<Metabolite:0x00007fae009bec08>

  Mrv1652306172221412D          

 11 10  0  0  0  0            999 V2000
   -0.4125    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
    0.0000    0.0000    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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   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   -1.4289    0.0000 O   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   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055081

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(NC(O)=N)=C(/C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2-

> <INCHI_KEY>
XHTOIFCGKIBYRK-IHWYPQMZSA-M

> <FORMULA>
C5H7N2O3

> <MOLECULAR_WEIGHT>
143.123

> <EXACT_MASS>
143.046215673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.852584460258022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-enoate

> <JCHEM_LOGP>
-1.5285389521881325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.129097973733975

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2560526599474846

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000159984

> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001

> <JCHEM_REFRACTIVITY>
55.1779

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fae009bec08>
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PDB for #<Metabolite:0x00007fae009bec08>
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      -0.770   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       0.000   0.000   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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    7   11                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    8    9                                                  
CONECT    5    6    7   10                                                  
CONECT    6    5                                                            
CONECT    7    2    5                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fae009bec08>
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SMILES for #<Metabolite:0x00007fae009bec08>
[H]\C(NC(O)=N)=C(/C)C([O-])=O
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INCHI for #<Metabolite:0x00007fae009bec08>
InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2-
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Synonyms
ValueSource
(Z)-2-Methylureidoacrylic acidGenerator
Molecular FormulaC5H7N2O3
Average Mass143.123
Monoisotopic Mass143.046215673
IUPAC Name(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-enoate
Traditional Name(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(NC(O)=N)=C(/C)C([O-])=O
InChI Identifier
InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2-
InChI KeyXHTOIFCGKIBYRK-IHWYPQMZSA-M