Showing metabocard for beta-alaninamide (MMDBc0055742)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:03:56 UTC
Update Date2022-08-12 20:09:27 UTC
Metabolite IDMMDBc0055742
Metabolite Identification
Common Namebeta-alaninamide
Descriptionbeta-alaninium amide, also known as β-alaninamide, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on beta-alaninium amide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb58383cf0>


  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:0x00007fdb58383cf0>

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3D SDF for #<Metabolite:0x00007fdb58383cf0>

  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:0x00007fdb58383cf0>
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PDB for #<Metabolite:0x00007fdb58383cf0>
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:0x00007fdb58383cf0>
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SMILES for #<Metabolite:0x00007fdb58383cf0>
[NH3+]CCC(O)=N
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INCHI for #<Metabolite:0x00007fdb58383cf0>
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