Showing metabocard for 3-methylbutanal (MMDBc0033008)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:30:55 UTC
Update Date2024-09-28 04:52:08 UTC
Metabolite IDMMDBc0033008
Metabolite Identification
Common Name3-methylbutanal
DescriptionIso-Valeraldehyde, also known as isoamyl aldehyde or 3-methyl-butanal, 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. Iso-Valeraldehyde exists in all eukaryotes, ranging from yeast to humans. Iso-Valeraldehyde is an aldehydic, chocolate, and ethereal tasting compound. Iso-Valeraldehyde is found, on average, in the highest concentration within a few different foods, such as milk (cow), beers, and taco and in a lower concentration in kohlrabis, corns, and tortilla. Iso-Valeraldehyde has also been detected, but not quantified, in several different foods, such as muskmelons, highbush blueberries, fenugreeks, hazelnuts, and dills. This could make iso-valeraldehyde a potential biomarker for the consumption of these foods. A methylbutanal that is butanal substituted by a methyl group at position 3. Iso-Valeraldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, perillyl alcohol administration for cancer treatment, and hepatic encephalopathy; iso-valeraldehyde has also been linked to the inborn metabolic disorder celiac disease.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb058f5f60>


  Mrv1652309272007312D          

  6  5  0  0  0  0            999 V2000
    0.1212   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3393    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
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb058f5f60>

HMDB0006478
     RDKit          3D
Isovaleraldehyde
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.7176    1.2283    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2297    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -0.6853   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.5810    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0929   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.1480   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.3500    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    1.6350    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    1.8356   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.7776    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -1.6975   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.0181   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.7453   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -0.3667    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.6752    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.7825   -1.3283 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  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 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:0x00007fdb058f5f60>


  Mrv1652309272007312D          

  6  5  0  0  0  0            999 V2000
    0.1212   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3393    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
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033008

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC=O

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

> <INCHI_KEY>
YGHRJJRRZDOVPD-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.12084477416142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanal

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.0501616416666666

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.56011290069315

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950085545908737

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.494799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb058f5f60>

HMDB0006478
     RDKit          3D
Isovaleraldehyde
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.7176    1.2283    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2297    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -0.6853   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.5810    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0929   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.1480   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.3500    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    1.6350    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    1.8356   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.7776    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -1.6975   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.0181   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.7453   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -0.3667    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.6752    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.7825   -1.3283 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  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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PDB for #<Metabolite:0x00007fdb058f5f60>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       0.226  -0.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.112   0.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.558   0.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.450  -0.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.118   1.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.895  -0.633   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fdb058f5f60>

COMPND    HMDB0006478
HETATM    1  C1  UNL     1      -0.718   1.228   0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.443  -0.230   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.098  -0.685  -0.786  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.013  -0.581   0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.767   0.093  -0.620  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.961  -0.148  -0.693  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.818   1.350   0.753  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.299   1.635   1.622  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.411   1.836  -0.211  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.905  -0.778   1.324  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.563  -1.698  -0.648  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.946  -0.018  -1.066  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.428  -0.745  -1.654  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.520  -0.367   1.422  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.088  -1.675   0.287  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.281   0.783  -1.328  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5   14   15
CONECT    5    6    6   16
END
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SMILES for #<Metabolite:0x00007fdb058f5f60>

CC(C)CC=O
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INCHI for #<Metabolite:0x00007fdb058f5f60>

InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
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Synonyms
ValueSource
3-MethylbutyraldehydeChEBI
beta-MethylbutanalChEBI
Iso-C4H9CHOChEBI
Isoamyl aldehydeChEBI
IsopentaldehydeChEBI
IsovaleralChEBI
IsovalerylaldehydeChEBI
b-MethylbutanalGenerator
Β-methylbutanalGenerator
IsovaleraldehydeChEBI
2-Methylbutanal-4HMDB
3-Methyl-1-butanalHMDB
3-Methyl-butanalHMDB
3-Methyl-butyraldehydeHMDB
3-Methylbutan-1-alHMDB
3-MethylbutanalHMDB
IsoamylaldehydeHMDB
IsopentanalHMDB
Isovaleric aldehydeHMDB
Methyl butanalHMDB
iso-ValeraldehydeHMDB
Molecular FormulaC5H10O
Average Mass86.1323
Monoisotopic Mass86.073164942
IUPAC Name3-methylbutanal
Traditional Nameisovaleraldehyde
CAS Registry Number590-86-3
SMILES
CC(C)CC=O
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChI KeyYGHRJJRRZDOVPD-UHFFFAOYSA-N