Showing metabocard for Ureidoisobutyric acid (MMDBc0029677)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:10 UTC
Update Date2022-12-15 22:51:48 UTC
Metabolite IDMMDBc0029677
Metabolite Identification
Common NameUreidoisobutyric acid
DescriptionBeta-ureidoisobutyrate is an intermediate of pyrimidine metabolism. It is converted from and to dihydrothymine by d-phenylhydantoinase. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a90bf7100>


  Mrv0541 02231219192D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a90bf7100>

HMDB0304156
     RDKit          3D
3-ureido-isobutyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.3940   -0.3966    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.4570   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.2671    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.3084   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.1398    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1711   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0370    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.7031   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.5907   -2.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.9832   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.5485    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2579    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2788    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.4209   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6488    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.1255    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.4557   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7029   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.1142   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1787    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a90bf7100>


  Mrv0541 02231219192D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029677

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)

> <INCHI_KEY>
PHENTZNALBMCQD-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.810642910847072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carbamoylamino)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.882175473

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.22016214605836

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3229374248469945

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7588206273546954

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3978

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ureidoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5a90bf7100>

HMDB0304156
     RDKit          3D
3-ureido-isobutyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.3940   -0.3966    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.4570   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.2671    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.3084   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.1398    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1711   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0370    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.7031   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.5907   -2.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.9832   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.5485    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2579    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2788    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.4209   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6488    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.1255    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.4557   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7029   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.1142   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1787    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f5a90bf7100>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.698  -7.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.366  -5.466   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.032  -5.466   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      34.032  -7.776   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      36.700  -7.776   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.365  -7.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.699  -7.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.365  -9.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.366  -7.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.032  -7.006   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    7    9                                                       
CONECT    5    9                                                            
CONECT    6    7    8   10                                                  
CONECT    7    4    6                                                       
CONECT    8    6                                                            
CONECT    9    2    4    5                                                  
CONECT   10    1    3    6                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f5a90bf7100>

COMPND    HMDB0304156
HETATM    1  C1  UNL     1      -2.394  -0.397   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.457  -0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.049  -0.267   0.523  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.152  -0.308  -0.383  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.457  -0.140   0.153  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.601  -0.171  -0.702  1.00  0.00           N  
HETATM    7  O1  UNL     1       2.613   0.037   1.375  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.495   0.703  -1.050  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.704   0.591  -2.282  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.459   1.983  -0.523  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.211   0.549   1.472  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.359  -0.258   0.377  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.384  -1.279   1.561  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.382  -1.421  -0.649  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.087   0.649   1.137  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.167  -1.126   1.232  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.058  -0.456  -1.419  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.044   0.703  -1.075  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.980  -1.114  -0.939  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.534   2.179   0.449  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    8   14
CONECT    3    4   15   16
CONECT    4    5   17
CONECT    5    6    7    7
CONECT    6   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007f5a90bf7100>

CC(CNC(N)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f5a90bf7100>

InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
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Synonyms
ValueSource
3-((Aminocarbonyl)amino)-2-methylpropanoic acidChEBI
3-UreidoisobutyrateChEBI
beta-UBAChEBI
beta-Ureidoisobutyric acidChEBI
3-((Aminocarbonyl)amino)-2-methylpropanoateGenerator
3-Ureidoisobutyric acidGenerator
b-UBAGenerator
Β-ubaGenerator
b-UreidoisobutyrateGenerator
b-Ureidoisobutyric acidGenerator
beta-UreidoisobutyrateGenerator
Β-ureidoisobutyrateGenerator
Β-ureidoisobutyric acidGenerator
UreidoisobutyrateGenerator
3-carbamoylamino-2-MethylpropanoateHMDB
3-carbamoylamino-2-Methylpropanoic acidHMDB
DL-beta-UreidoisobutyrateHMDB
DL-beta-Ureidoisobutyric acidHMDB
N-Carbamyl-amino isobutyrateHMDB
N-Carbamyl-b-aminoisobutyric acidHMDB
N-Carbamyl-beta-aminoisobutyric acidHMDB
Molecular FormulaC5H10N2O3
Average Mass146.1445
Monoisotopic Mass146.069142196
IUPAC Name3-(carbamoylamino)-2-methylpropanoic acid
Traditional Nameβ-ureidoisobutyric acid
CAS Registry Number2905-86-4
SMILES
CC(CNC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
InChI KeyPHENTZNALBMCQD-UHFFFAOYSA-N