Showing metabocard for 4-Ureidobutyrate (MMDBc0000737)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:52 UTC
Update Date2022-08-31 06:11:46 UTC
Metabolite IDMMDBc0000737
Metabolite Identification
Common Name4-Ureidobutyrate
Description4-(carbamoylamino)butanoate belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 4-(carbamoylamino)butanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f920011b770>


  Mrv1652304041918072D          

 10  9  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    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
  6  5  2  0  0  0  0
  7  3  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
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007f920011b770>

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3D SDF for #<Metabolite:0x00007f920011b770>

  Mrv1652304041918072D          

 10  9  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    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
  6  5  2  0  0  0  0
  7  3  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
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0000737

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)/p-1

> <INCHI_KEY>
QYTWIMMLQKHPGL-UHFFFAOYSA-M

> <FORMULA>
C5H9N2O3

> <MOLECULAR_WEIGHT>
145.139

> <EXACT_MASS>
145.061865738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.682639442037962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(C-hydroxycarbonimidoyl)amino]butanoate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.8564549640552372

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.175633722263553

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.09778401367228806

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000358323

> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001

> <JCHEM_REFRACTIVITY>
55.352

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(C-hydroxycarbonimidoylamino)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f920011b770>
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PDB for #<Metabolite:0x00007f920011b770>
HEADER    PROTEIN                                 04-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-19         0                                  
HETATM    1  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.588  -1.897   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -5.747  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.414  -0.357   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8    9                                                  
CONECT    5    6    7   10                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f920011b770>
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SMILES for #<Metabolite:0x00007f920011b770>
OC(=N)NCCCC([O-])=O
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INCHI for #<Metabolite:0x00007f920011b770>
InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)/p-1
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Synonyms
ValueSource
4-(Carbamoylamino)butanoic acidGenerator
4-[(C-Hydroxycarbonimidoyl)amino]butanoic acidGenerator
Molecular FormulaC5H9N2O3
Average Mass145.139
Monoisotopic Mass145.061865738
IUPAC Name4-[(C-hydroxycarbonimidoyl)amino]butanoate
Traditional Name4-(C-hydroxycarbonimidoylamino)butanoate
CAS Registry NumberNot Available
SMILES
OC(=N)NCCCC([O-])=O
InChI Identifier
InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)/p-1
InChI KeyQYTWIMMLQKHPGL-UHFFFAOYSA-M