Showing metabocard for 3-Acetamidobutanal (MMDBc0032100)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:17 UTC
Update Date2022-08-31 18:30:09 UTC
Metabolite IDMMDBc0032100
Metabolite Identification
Common Name3-Acetamidobutanal
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ecc288>


  Mrv0541 10301209532D          

  9  8  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  4  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240ecc288>

HMDB0059649
     RDKit          3D
3-Acetamidobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.0060   -0.3631   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    0.0018    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.4444    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.1083   -0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    0.1925   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4479   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.9846   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.7332   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.3218   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.2407    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.4768    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.6273   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.0335    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3825   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    2.1581   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.0033    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    1.2641    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -1.2246    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.8866   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4914    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240ecc288>


  Mrv0541 10301209532D          

  9  8  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  4  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032100

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CC=O)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)

> <INCHI_KEY>
SOYLQPBXNGCSNB-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.592765908850852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxobutan-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.014053318333333398

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306431873860902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948031684415683

> <JCHEM_PKA_STRONGEST_BASIC>
4.6504207123039185

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
34.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-oxobutan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f1240ecc288>

HMDB0059649
     RDKit          3D
3-Acetamidobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.0060   -0.3631   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    0.0018    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.4444    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.1083   -0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    0.1925   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4479   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.9846   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.7332   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.3218   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.2407    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.4768    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.6273   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.0335    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3825   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    2.1581   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.0033    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    1.2641    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -1.2246    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.8866   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4914    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007f1240ecc288>

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    7    9                                                  
CONECT    7    5    6                                                       
CONECT    8    4                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f1240ecc288>

COMPND    HMDB0059649
HETATM    1  C1  UNL     1      -3.006  -0.363  -0.229  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.601   0.002   0.061  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.302   0.444   1.335  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.745  -0.108  -0.866  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.649   0.192  -0.782  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.857   1.448  -0.004  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.411  -0.985  -0.225  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.853  -0.733  -0.115  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.365   0.322  -0.444  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.356  -1.241   0.349  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.693   0.477   0.073  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.154  -0.627  -1.305  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.748  -0.033   2.107  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.017   0.383  -1.827  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.560   2.158  -0.531  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.099   2.003   0.074  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.231   1.264   1.020  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.992  -1.225   0.782  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.248  -1.887  -0.849  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.522  -1.491   0.269  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    4
CONECT    3   13
CONECT    4    5
CONECT    5    6    7   14
CONECT    6   15   16   17
CONECT    7    8   18   19
CONECT    8    9    9   20
END
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SMILES for #<Metabolite:0x00007f1240ecc288>

CC(CC=O)N=C(C)O
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INCHI for #<Metabolite:0x00007f1240ecc288>

InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)
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Synonyms
ValueSource
N-(4-Oxobutan-2-yl)ethanimidateGenerator
Molecular FormulaC6H11NO2
Average Mass129.157
Monoisotopic Mass129.078978601
IUPAC NameN-(4-oxobutan-2-yl)ethanimidic acid
Traditional NameN-(4-oxobutan-2-yl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(CC=O)N=C(C)O
InChI Identifier
InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)
InChI KeySOYLQPBXNGCSNB-UHFFFAOYSA-N