Showing metabocard for beta-alaninamide (MMDBc0055742)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:03:56 UTC
Update Date2025-10-07 16:09:19 UTC
Metabolite IDMMDBc0055742
Metabolite Identification
Common Namebeta-alaninamide
Descriptionbeta-alaninamide is a carboxamide derivative of beta-alanine, belonging to the class of amino acid derivatives. Its chemical structure features an amide functional group attached to the beta carbon of the beta-alanine backbone, which consists of a two-carbon chain with an amino group. In biochemical pathways, beta-alaninamide is involved in various metabolic processes, including hydrolysis reactions catalyzed by specific enzymes. For instance, it has been shown to be efficiently hydrolyzed by enzymes that do not act on peptides with proteinogenic amino acids (PMID:15955066 ). Additionally, beta-alaninamide participates in reactions involving thioesters, where it can influence metal ion ejection in the presence of acetyl CoA (PMID:15828823 ). Furthermore, it is a substrate for enzymes like RamA, which exhibit hydrolyzing activity towards carboxamide compounds, indicating its role in the metabolism of similar amide-containing molecules (PMID:15066183 ). Overall, beta-alaninamide serves as an important metabolite within various biochemical pathways, reflecting its potential significance in amino acid metabolism.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fadaca92d40>


  Mrv1652306172222032D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    2.1434    0.0000 N   0  3  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    0.0000    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   4   1
M  END
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3D MOL for #<Metabolite:0x00007fadaca92d40>

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3D SDF for #<Metabolite:0x00007fadaca92d40>

  Mrv1652306172222032D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    2.1434    0.0000 N   0  3  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    0.0000    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
MMDBc0055742

> <DATABASE_NAME>
MIME

> <SMILES>
[NH3+]CCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1

> <INCHI_KEY>
RSDOASZYYCOXIB-UHFFFAOYSA-O

> <FORMULA>
C3H9N2O

> <MOLECULAR_WEIGHT>
89.117

> <EXACT_MASS>
89.070939338

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.336613038891375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(C-hydroxycarbonimidoyl)ethan-1-aminium

> <JCHEM_LOGP>
-3.555434306261127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.423210877242588

> <JCHEM_PKA_STRONGEST_BASIC>
13.768023850405115

> <JCHEM_POLAR_SURFACE_AREA>
71.72

> <JCHEM_REFRACTIVITY>
44.754400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(C-hydroxycarbonimidoyl)ethanaminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fadaca92d40>
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PDB for #<Metabolite:0x00007fadaca92d40>
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+1
HETATM    5  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007fadaca92d40>
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SMILES for #<Metabolite:0x00007fadaca92d40>
[NH3+]CCC(O)=N
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INCHI for #<Metabolite:0x00007fadaca92d40>
InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1
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Synonyms
ValueSource
2-Carbamoylethan-1-aminiumChEBI
beta-AlaninamideChEBI
b-AlaninamideGenerator
Β-alaninamideGenerator
b-Alaninium amideGenerator
Β-alaninium amideGenerator
Molecular FormulaC3H9N2O
Average Mass89.117
Monoisotopic Mass89.070939338
IUPAC Name2-(C-hydroxycarbonimidoyl)ethan-1-aminium
Traditional Name2-(C-hydroxycarbonimidoyl)ethanaminium
CAS Registry NumberNot Available
SMILES
[NH3+]CCC(O)=N
InChI Identifier
InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1
InChI KeyRSDOASZYYCOXIB-UHFFFAOYSA-O