Showing metabocard for 4-Aminobutyraldehyde (MMDBc0029548)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:31:52 UTC
Update Date2024-04-30 19:37:44 UTC
Metabolite IDMMDBc0029548
Metabolite Identification
Common Name4-Aminobutyraldehyde
Description4-Aminobutyraldehyde is a metabolite of putrescine. In both arginine and proline metabolism, and beta-alanine metabolism, it is a substrate of aminobutyraldehyde dehydrogenase [EC:1.2.1.19]. It is converted to 4-aminobutanoate. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71919980>


  Mrv0541 02231218552D          

  6  5  0  0  0  0            999 V2000
   -0.3562    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb71919980>

HMDB0001080
     RDKit          3D
4-Aminobutyraldehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.8687    0.8184   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.5789   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.6396    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.2174   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1806    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.8252   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.2677   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.3551    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.9008   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.1833    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.7121    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.3268    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    1.2391   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.1493   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.4126    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb71919980>


  Mrv0541 02231218552D          

  6  5  0  0  0  0            999 V2000
   -0.3562    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029548

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

> <INCHI_KEY>
DZQLQEYLEYWJIB-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.71572746213239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanal

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.780417868

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828866437700317

> <JCHEM_PKA_STRONGEST_BASIC>
9.792866479907637

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
24.532400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-aminoaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb71919980>

HMDB0001080
     RDKit          3D
4-Aminobutyraldehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.8687    0.8184   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.5789   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.6396    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.2174   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1806    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.8252   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.2677   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.3551    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.9008   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.1833    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.7121    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.3268    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    1.2391   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.1493   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.4126    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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PDB for #<Metabolite:0x00007fdb71919980>

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  C   UNK     0      -0.665   0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.665  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.002  -0.382   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.382   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.332   0.382   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       3.332  -0.382   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fdb71919980>

COMPND    HMDB0001080
HETATM    1  N1  UNL     1      -1.869   0.818  -0.013  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.456  -0.579  -0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.078  -0.640   0.523  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.899   0.217  -0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.254   0.181   0.317  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.142   0.825  -0.199  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.873   1.268  -0.954  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.324   1.355   0.699  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.498  -0.901  -1.126  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.151  -1.183   0.544  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.228  -1.712   0.547  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.164  -0.327   1.585  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.462   1.239  -0.287  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.942  -0.149  -1.280  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.486  -0.413   1.186  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6   15
END
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SMILES for #<Metabolite:0x00007fdb71919980>

NCCCC=O
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INCHI for #<Metabolite:0x00007fdb71919980>

InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
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Synonyms
ValueSource
4-Amino-butyraldehydeChEBI
4-Amino-butanalHMDB
4-AminobutanalHMDB
4-AmmoniobutanalHMDB
gamma-AminobutyraldehydeHMDB
4-AminobutyraldehydeChEBI
Molecular FormulaC4H9NO
Average Mass87.1204
Monoisotopic Mass87.068413915
IUPAC Name4-aminobutanal
Traditional Nameω-aminoaldehyde
CAS Registry Number4390-05-0
SMILES
NCCCC=O
InChI Identifier
InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChI KeyDZQLQEYLEYWJIB-UHFFFAOYSA-N