Showing metabocard for 3-(carbamoylamino)propanoic acid (MMDBc0054213)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 22:59:09 UTC
Update Date2025-10-07 16:08:25 UTC
Metabolite IDMMDBc0054213
Metabolite Identification
Common Name3-(carbamoylamino)propanoic acid
Description3-(carbamoylamino)propanoic acid is a metabolite belonging to the class of amino acids. There is limited literature available on this compound, indicating that further research may be needed to fully understand its biological significance and functions.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e2611a3b8>


  Mrv1652303231707282D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e2611a3b8>

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3D SDF for #<Metabolite:0x00007f2e2611a3b8>

  Mrv1652303231707282D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054213

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1

> <INCHI_KEY>
JSJWCHRYRHKBBW-UHFFFAOYSA-M

> <FORMULA>
C4H7N2O3

> <MOLECULAR_WEIGHT>
131.112

> <EXACT_MASS>
131.046215673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.546553331460503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(C-hydroxycarbonimidoyl)amino]propanoate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.144740738656908

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.031269403455892

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4257231634970662

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000028235

> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001

> <JCHEM_REFRACTIVITY>
50.597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(C-hydroxycarbonimidoylamino)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2e2611a3b8>
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PDB for #<Metabolite:0x00007f2e2611a3b8>
HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f2e2611a3b8>
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SMILES for #<Metabolite:0x00007f2e2611a3b8>
OC(=N)NCCC([O-])=O
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INCHI for #<Metabolite:0x00007f2e2611a3b8>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1
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Synonyms
ValueSource
N-Carbamoyl-b-alaninateGenerator
N-Carbamoyl-b-alaninic acidGenerator
N-Carbamoyl-beta-alaninic acidGenerator
N-Carbamoyl-β-alaninateGenerator
N-Carbamoyl-β-alaninic acidGenerator
3-UreidopropanoateHMDB
3-Ureidopropanoic acidHMDB
3-UreidopropionateHMDB
3-Ureidopropionic acidHMDB
3-[(Aminocarbonyl)amino]propanoateHMDB
3-[(Aminocarbonyl)amino]propanoic acidHMDB
UreidopropanoateHMDB
Ureidopropanoic acidHMDB
UreidopropionateHMDB
Ureidopropionic acidHMDB
Molecular FormulaC4H7N2O3
Average Mass131.112
Monoisotopic Mass131.046215673
IUPAC Name3-[(C-hydroxycarbonimidoyl)amino]propanoate
Traditional Name3-(C-hydroxycarbonimidoylamino)propanoate
CAS Registry NumberNot Available
SMILES
OC(=N)NCCC([O-])=O
InChI Identifier
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1
InChI KeyJSJWCHRYRHKBBW-UHFFFAOYSA-M