Showing metabocard for 2-Methylbutanal (MMDBc0033004)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:30:46 UTC
Update Date2022-08-31 21:55:31 UTC
Metabolite IDMMDBc0033004
Metabolite Identification
Common Name2-Methylbutanal
Description(±)-2-Methylbutanal, also known as 2-methylbutyraldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. (±)-2-Methylbutanal exists in all eukaryotes, ranging from yeast to humans. (±)-2-Methylbutanal is an almond, cocoa, and coffee tasting compound. (±)-2-Methylbutanal is found, on average, in the highest concentration within kohlrabis and milk (cow). (±)-2-Methylbutanal has also been detected, but not quantified, in several different foods, such as sugar apples, horned melons, hyacinth beans, persian limes, and root vegetables. (±)-2-Methylbutanal, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis and nonalcoholic fatty liver disease; (±)-2-methylbutanal has also been linked to the inborn metabolic disorder celiac disease.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240f43a90>


  Mrv1652305261923492D          

  6  5  0  0  1  0            999 V2000
   -0.3234    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240f43a90>

HMDB0031526
     RDKit          3D
(±)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9334   -0.0375    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.7843   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.0379    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.2767   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.8123    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.9996    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.6227   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8230    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4750    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.0395   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.6814    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.2999    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.5133   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.0739   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.1648   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.2867   -0.7595 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
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240f43a90>


  Mrv1652305261923492D          

  6  5  0  0  1  0            999 V2000
   -0.3234    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033004

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
BYGQBDHUGHBGMD-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.137079907127552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutanal

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.3061288236666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.4917843707244

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014045911252519

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.520700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240f43a90>

HMDB0031526
     RDKit          3D
(±)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9334   -0.0375    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.7843   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.0379    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.2767   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.8123    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.9996    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.6227   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8230    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4750    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.0395   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.6814    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.2999    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.5133   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.0739   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.1648   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.2867   -0.7595 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
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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PDB for #<Metabolite:0x00007f1240f43a90>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.604   0.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.730   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.064   0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.064  -1.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.397   1.246   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.731   0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f1240f43a90>

COMPND    HMDB0031526
HETATM    1  C1  UNL     1       1.933  -0.037   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.631  -0.784  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.556   0.038   0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.734   1.277  -0.444  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.767  -0.812   0.202  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.607  -1.000   1.047  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.135   0.623  -0.763  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.744  -0.823   0.083  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.056   0.475   1.077  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.481  -1.040  -1.087  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.657  -1.681   0.624  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.542   0.300   1.485  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.833   1.513  -0.443  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.472   1.074  -1.489  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.229   2.165  -0.018  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.899  -1.287  -0.759  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6    6   16
END
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SMILES for #<Metabolite:0x00007f1240f43a90>

CCC(C)C=O
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INCHI for #<Metabolite:0x00007f1240f43a90>

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
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Synonyms
ValueSource
2-MethylbutyraldehydeChEBI
(+/-)-2-methylbutanalHMDB
(+/-)-2-methylbutyraldehydeHMDB
(RS)-2-MethylbutanalHMDB
2-MethylbutanalMeSH, HMDB
Molecular FormulaC5H10O
Average Mass86.1323
Monoisotopic Mass86.073164942
IUPAC Name2-methylbutanal
Traditional Name2-methylbutanal
CAS Registry Number96-17-3
SMILES
CCC(C)C=O
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChI KeyBYGQBDHUGHBGMD-UHFFFAOYSA-N