Showing metabocard for 4-acetamidobutanal (MMDBc0032946)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:28:25 UTC
Update Date2024-04-30 19:55:44 UTC
Metabolite IDMMDBc0032946
Metabolite Identification
Common Name4-acetamidobutanal
DescriptionN4-Acetylaminobutanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. N4-Acetylaminobutanal exists in all living species, ranging from bacteria to plants to humans. N4-Acetylaminobutanal has been detected, but not quantified in, several different foods, such as japanese walnuts (Juglans ailanthifolia), towel gourds (Luffa aegyptiaca), european chestnuts (Castanea sativa), citrus, and red raspberries (Rubus idaeus). This could make N4-acetylaminobutanal a potential biomarker for the consumption of these foods. N4-Acetylaminobutanal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N4-Acetylaminobutanal.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2b84e6c70>


  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:0x00007fe2b84e6c70>

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:0x00007fe2b84e6c70>


  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:0x00007fe2b84e6c70>

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:0x00007fe2b84e6c70>

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:0x00007fe2b84e6c70>

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:0x00007fe2b84e6c70>

CC(=O)NCCCC=O
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INCHI for #<Metabolite:0x00007fe2b84e6c70>

InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
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Synonyms
ValueSource
4-(Acetylamino)butanalChEBI
N-Acetyl-4-aminobutanalChEBI
4-AcetamidobutanalKegg
N4-AcetylaminobutanalChEBI
Molecular FormulaC6H11NO2
Average Mass129.157
Monoisotopic Mass129.078978601
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