Showing metabocard for Butanal (MMDBc0029722)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:00 UTC
Update Date2022-08-31 17:13:30 UTC
Metabolite IDMMDBc0029722
Metabolite Identification
Common NameButanal
DescriptionButanal is an organic compound that is the aldehyde analog of butane. It is a colorless flammable liquid with an acrid smell. It is miscible with most organic solvents.(wikipedia)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5abc302050>


  Mrv1652309042000302D          

  5  4  0  0  0  0            999 V2000
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5abc302050>

HMDB0003543
     RDKit          3D
Butanal
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2744    0.8200    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -0.4385   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.7594    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.1942   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.8230   -1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.3812    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.5547    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.3573   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.2903   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.4423   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.8065    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.7473   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    0.3539    0.5396 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  2  0
  1  6  1  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
M  END
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3D SDF for #<Metabolite:0x00007f5abc302050>


  Mrv1652309042000302D          

  5  4  0  0  0  0            999 V2000
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029722

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.317781240506022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanal

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.763142545333333

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.972134580297713

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944082299855082

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.946199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5abc302050>

HMDB0003543
     RDKit          3D
Butanal
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2744    0.8200    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -0.4385   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.7594    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.1942   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.8230   -1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.3812    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.5547    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.3573   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.2903   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.4423   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.8065    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.7473   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    0.3539    0.5396 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  2  0
  1  6  1  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
M  END
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PDB for #<Metabolite:0x00007f5abc302050>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      -2.001   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f5abc302050>

COMPND    HMDB0003543
HETATM    1  C1  UNL     1      -1.274   0.820   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.682  -0.439  -0.359  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.662  -0.759   0.218  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.724   0.194  -0.136  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.769   0.823  -1.189  1.00  0.00           O  
HETATM    6  H1  UNL     1      -0.461   1.381   0.696  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.988   0.555   1.036  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.793   1.357  -0.591  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.357  -1.290  -0.087  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.683  -0.442  -1.477  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.541  -0.806   1.326  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.974  -1.747  -0.193  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.568   0.354   0.540  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5   13
END
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SMILES for #<Metabolite:0x00007f5abc302050>

CCCC=O
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INCHI for #<Metabolite:0x00007f5abc302050>

InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
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Synonyms
ValueSource
1-ButanalChEBI
Aldehyde butyriqueChEBI
Aldeide butirricaChEBI
ButalChEBI
ButaldehydeChEBI
Butan-1-alChEBI
ButanaldehydeChEBI
Butyl aldehydeChEBI
ButylaldehydeChEBI
ButyralChEBI
ButyraldehydChEBI
ButyraldehydeChEBI
Butyric aldehydeChEBI
ButyrylaldehydeChEBI
N-ButanalChEBI
N-Butyl aldehydeChEBI
N-ButyraldehydeChEBI
N-C3H7CHOChEBI
ButalydeHMDB
N-ButylaldehydeHMDB
Molecular FormulaC4H8O
Average Mass72.1057
Monoisotopic Mass72.057514878
IUPAC Namebutanal
Traditional Namebutoxide
CAS Registry Number123-72-8
SMILES
CCCC=O
InChI Identifier
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChI KeyZTQSAGDEMFDKMZ-UHFFFAOYSA-N