Showing metabocard for isobutyraldehyde (MMDBc0033002)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:30:41 UTC
Update Date2024-09-28 04:55:28 UTC
Metabolite IDMMDBc0033002
Metabolite Identification
Common Nameisobutyraldehyde
Description2-Methylpropanal, also known as isobutylaldehyde or isobutyral, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length between 2 and 5 carbon atoms. 2-Methylpropanal exists in all eukaryotes, ranging from yeast to humans. 2-Methylpropanal is an aldehydic, floral, and fresh tasting compound. 2-Methylpropanal is found, on average, in the highest concentration within milk (cow). 2-Methylpropanal has also been detected, but not quantified, in several different foods, such as greenthread tea, wheats, common grapes, other cereal products, and oxheart cabbages.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923c316200>


  Mrv1652309042000372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923c316200>

HMDB0031243
     RDKit          3D
2-Methylpropanal
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3338   -0.1796   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.0843    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -0.9433    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    1.4716    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.5414   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.7120   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.0851    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.3461   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0600    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.6128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.8336   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.1759    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.3069    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 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:0x00007f923c316200>


  Mrv1652309042000372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033002

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

> <INCHI_KEY>
AMIMRNSIRUDHCM-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.241472886046427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanal

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8615601586666667

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84796973452829

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008050141091526

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.919700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923c316200>

HMDB0031243
     RDKit          3D
2-Methylpropanal
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3338   -0.1796   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.0843    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -0.9433    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    1.4716    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.5414   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.7120   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.0851    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.3461   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0600    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.6128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.8336   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.1759    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.3069    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
M  END
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PDB for #<Metabolite:0x00007f923c316200>

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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f923c316200>

COMPND    HMDB0031243
HETATM    1  C1  UNL     1       1.334  -0.180  -0.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.029   0.084   0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.016  -0.943   0.090  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.436   1.472   0.046  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.148   1.541  -0.938  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.977   0.712  -0.145  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.774  -1.085   0.135  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.172  -0.346  -1.425  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.300   0.060   1.480  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.778  -0.613  -0.631  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.520  -1.834  -0.335  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.546  -1.176   1.045  1.00  0.00           H  
HETATM   13  H8  UNL     1      -0.141   2.307   0.640  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11   12
CONECT    4    5    5   13
END
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SMILES for #<Metabolite:0x00007f923c316200>

CC(C)C=O
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INCHI for #<Metabolite:0x00007f923c316200>

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
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Synonyms
ValueSource
2-MethylpropionaldehydeChEBI
alpha-MethylpropionaldehydeChEBI
IsobutanalChEBI
IsobutylaldehydeChEBI
Isobutyric aldehydeChEBI
a-MethylpropionaldehydeGenerator
Α-methylpropionaldehydeGenerator
2-Methyl-1-propanalHMDB
2-METHYL-propanalHMDB
2-Methyl-propionaldehydeHMDB
alpha -MethylpropionaldehydeHMDB
Butyric iso aldehydeHMDB
FEMA 2220HMDB
iso-ButyraldehydeHMDB
iso-C3H7CHOHMDB
IsobutaldehydeHMDB
Isobutyl aldehy deHMDB
Isobutyl aldehydeHMDB
IsobutyralHMDB
IsobutyraldehydHMDB
IsobutyraldehydeHMDB
Isobutyryl aldehydeHMDB
Isopropyl aldehydeHMDB
Isopropyl formaldehydeHMDB
IsopropylaldehydeHMDB
IsopropylformaldehydeHMDB
Methyl propanalHMDB
MethylpropanalHMDB
so-Butyl aldehydeHMDB
Valine aldehydeHMDB
2-MethylpropanalChEBI
Molecular FormulaC4H8O
Average Mass72.1057
Monoisotopic Mass72.057514878
IUPAC Name2-methylpropanal
Traditional Nameisobutyraldehyde
CAS Registry Number78-84-2
SMILES
CC(C)C=O
InChI Identifier
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChI KeyAMIMRNSIRUDHCM-UHFFFAOYSA-N