Showing metabocard for 4-acetamidobutanal (MMDBc0032946)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:28:25 UTC
Update Date2022-08-31 21:48:53 UTC
MiMeDB IDMMDBc0032946
Metabolite Identification
Common Name4-acetamidobutanal
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76dd0dd68>


  Mrv0541 02231219542D          

  9  8  0  0  0  0            999 V2000
   36.2311  -24.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -26.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5167  -25.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8022  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0877  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3732  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9456  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2311  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76dd0dd68>

HMDB0004226
     RDKit          3D
N4-Acetylaminobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4188    0.5187   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2580    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.9647    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.7702   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0350   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.1600   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2690    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8291    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.5802    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.2776    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.8721   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.4107   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.3274   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9153   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.3214    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.0085    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4761   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5881    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1087   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.8007   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 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:0x000055b76dd0dd68>


  Mrv0541 02231219542D          

  9  8  0  0  0  0            999 V2000
   36.2311  -24.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -26.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5167  -25.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8022  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0877  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3732  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9456  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2311  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032946

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

> <INCHI_KEY>
DDSLGZOYEPKPSJ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.87717309795903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxobutyl)acetamide

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.9615712649999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978798717539195

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669349038356955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6278485593103514

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
33.9762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-acetylaminobutanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055b76dd0dd68>

HMDB0004226
     RDKit          3D
N4-Acetylaminobutanal
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4188    0.5187   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2580    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.9647    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.7702   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0350   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.1600   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2690    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8291    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.5802    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.2776    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.8721   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.4107   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.3274   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9153   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.3214    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.0085    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4761   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5881    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1087   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.8007   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 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:0x000055b76dd0dd68>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      67.631 -45.330   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      60.963 -49.180   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      66.298 -47.640   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      64.964 -46.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      63.630 -47.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.297 -46.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      68.965 -47.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      67.631 -46.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.963 -47.640   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8                                                            
CONECT    8    1    3    7                                                  
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x000055b76dd0dd68>

COMPND    HMDB0004226
HETATM    1  C1  UNL     1       3.419   0.519  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.056   0.258   0.019  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.636   0.965   0.959  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.272  -0.770  -0.549  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.057  -1.035  -0.050  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.992   0.160  -0.180  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.331  -0.269   0.377  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.334   0.829   0.301  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.449   0.580   0.727  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.949   1.278   0.105  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.307   0.872  -1.546  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.017  -0.411  -0.439  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.674  -1.327  -1.329  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.469  -1.915  -0.580  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.019  -1.321   1.026  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.628   1.009   0.428  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.025   0.476  -1.223  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.160  -0.588   1.425  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.710  -1.109  -0.235  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.155   1.801  -0.091  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9    9   20
END
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SMILES for #<Metabolite:0x000055b76dd0dd68>

CC(=O)NCCCC=O
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INCHI for #<Metabolite:0x000055b76dd0dd68>

InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
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SynonymsNot Available
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC NameN-(4-oxobutyl)acetamide
Traditional NameN4-acetylaminobutanal
CAS Registry NumberNot Available
SMILES
CC(=O)NCCCC=O
InChI Identifier
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
InChI KeyDDSLGZOYEPKPSJ-UHFFFAOYSA-N