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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:59:09 UTC
Update Date2022-09-01 02:27:51 UTC
Metabolite IDMMDBc0054213
Metabolite Identification
Common Name3-(carbamoylamino)propanoic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4bf43a498>


  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:0x00007fa4bf43a498>

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3D SDF for #<Metabolite:0x00007fa4bf43a498>

  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:0x00007fa4bf43a498>
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PDB for #<Metabolite:0x00007fa4bf43a498>
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:0x00007fa4bf43a498>
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SMILES for #<Metabolite:0x00007fa4bf43a498>
OC(=N)NCCC([O-])=O
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INCHI for #<Metabolite:0x00007fa4bf43a498>
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