Showing metabocard for beta-Aminopropionitrile (MMDBc0030223)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:59 UTC
Update Date2024-04-30 19:44:54 UTC
Metabolite IDMMDBc0030223
Metabolite Identification
Common Namebeta-Aminopropionitrile
DescriptionBeta-Aminopropionitrile is a toxic amino-acid derivative. It is an metabolite in beta-alanine metabolism and converted to beta-alanine. It is also an intermediate in cyanoamino acid metablism. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ed41cf68>


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
   26.8421  -12.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6997  -11.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709  -12.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46ed41cf68>

HMDB0004101
     RDKit          3D
Beta-Aminopropionitrile
 11 10  0  0  0  0  0  0  0  0999 V2000
    3.0279   -0.4238   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1263    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.2260    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.3535   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0432   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2422    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.3202    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.4600   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.0495   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    1.0793   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.1122    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46ed41cf68>


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
   26.8421  -12.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6997  -11.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709  -12.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030223

> <DATABASE_NAME>
MIME

> <SMILES>
NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

> <INCHI_KEY>
AGSPXMVUFBBBMO-UHFFFAOYSA-N

> <FORMULA>
C3H6N2

> <MOLECULAR_WEIGHT>
70.0931

> <EXACT_MASS>
70.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.53263205643636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanenitrile

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.8525139540000001

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.846772644546256

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
19.6821

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β aminopropionitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f46ed41cf68>

HMDB0004101
     RDKit          3D
Beta-Aminopropionitrile
 11 10  0  0  0  0  0  0  0  0999 V2000
    3.0279   -0.4238   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1263    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.2260    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.3535   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0432   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2422    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.3202    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.4600   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.0495   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    1.0793   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.1122    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for #<Metabolite:0x00007f46ed41cf68>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      50.105 -23.434   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      55.439 -21.894   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      51.439 -22.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.772 -23.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.106 -22.664   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46ed41cf68>

COMPND    HMDB0004101
HETATM    1  N1  UNL     1       3.028  -0.424  -0.108  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.933  -0.126   0.142  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.551   0.226   0.470  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.395  -0.354  -0.589  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.754   0.043  -0.189  1.00  0.00           N  
HETATM    6  H1  UNL     1       0.302  -0.242   1.456  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.391   1.320   0.545  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.326  -1.460  -0.606  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.136   0.049  -1.574  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.791   1.079  -0.377  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.803  -0.112   0.829  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    7
CONECT    4    5    8    9
CONECT    5   10   11
END
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SMILES for #<Metabolite:0x00007f46ed41cf68>

NCCC#N
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INCHI for #<Metabolite:0x00007f46ed41cf68>

InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
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Synonyms
ValueSource
2-CyanoethylamineChEBI
3-AminopropionitrileChEBI
3-AminopropiononitrileChEBI
AminopropionitrileChEBI
BAPNChEBI
beta-AlaninenitrileChEBI
beta-Aminoethyl cyanideChEBI
beta-CyanoethylamineChEBI
H2NCH2CH2CNChEBI
b-AlaninenitrileGenerator
Β-alaninenitrileGenerator
b-Aminoethyl cyanideGenerator
Β-aminoethyl cyanideGenerator
b-CyanoethylamineGenerator
Β-cyanoethylamineGenerator
b-AminopropionitrileGenerator
Β-aminopropionitrileGenerator
3-AminopropanenitrileHMDB
b-AlaminenitrileHMDB
beta-AlaminenitrileHMDB
beta AminopropionitrileHMDB
beta-AminopropionitrileKEGG
Molecular FormulaC3H6N2
Average Mass70.0931
Monoisotopic Mass70.053098202
IUPAC Name3-aminopropanenitrile
Traditional Nameβ aminopropionitrile
CAS Registry Number151-18-8
SMILES
NCCC#N
InChI Identifier
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
InChI KeyAGSPXMVUFBBBMO-UHFFFAOYSA-N