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Showing metabocard for 2-Methylbutylbutyrate (HMDB0302497)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:13:23 UTC
Update Date2021-09-23 18:13:23 UTC
HMDB IDHMDB0302497
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylbutylbutyrate
Description2-methylbutylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, 2-methylbutylbutyrate is considered to be a fatty ester lipid molecule. 2-methylbutylbutyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbutylbutyrate can be found in roman camomile, which makes 2-methylbutylbutyrate a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302497 (2-Methylbutylbutyrate)

  Mrv0541 02241221482D          

 11 10  0  0  0  0            999 V2000
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302497 (2-Methylbutylbutyrate)

HMDB0302497
     RDKit          3D
2-Methylbutylbutyrate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0886    0.9159    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.5476    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0352    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.2868    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.8760    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.8561   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.2617   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.1152   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.1015    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.7034   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    1.1172    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.5040   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.1326   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.1278    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -0.6853   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.1390    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.1103    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.9019    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -1.0423   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    0.5869   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.8554    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.2140    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.9497    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -2.0311    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    1.5580   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.0585   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.5255    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.0217    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    2.1813    0.0879 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0302497 (2-Methylbutylbutyrate)

  Mrv0541 02241221482D          

 11 10  0  0  0  0            999 V2000
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302497

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
MBZKQDXXFMITAC-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.0639138883637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutyl butanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.756524694666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033206727601957

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.985899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302497 (2-Methylbutylbutyrate)

HMDB0302497
     RDKit          3D
2-Methylbutylbutyrate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0886    0.9159    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.5476    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0352    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.2868    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.8760    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.8561   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.2617   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.1152   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.1015    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.7034   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    1.1172    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.5040   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.1326   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.1278    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -0.6853   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.1390    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.1103    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.9019    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -1.0423   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    0.5869   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.8554    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.2140    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.9497    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -2.0311    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    1.5580   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.0585   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.5255    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.0217    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    2.1813    0.0879 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0302497 (2-Methylbutylbutyrate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      12.265  -2.461   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931  -4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264  -6.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0302497 (2-Methylbutylbutyrate)

COMPND    HMDB0302497
HETATM    1  C1  UNL     1       4.089   0.916   0.272  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.829  -0.548   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.586  -1.035   0.766  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.383  -0.287   0.306  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.143   0.876   0.711  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.498  -0.856  -0.583  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.657  -0.262  -1.085  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.655   0.115  -0.016  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.096  -1.101   0.758  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.876   0.703  -0.695  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.942   1.117   0.266  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.332   1.504  -0.284  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.099   1.133  -0.143  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.018   1.128   1.358  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.695  -0.685  -1.054  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.695  -1.139   0.343  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.478  -2.110   0.515  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.714  -0.902   1.854  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.170  -1.042  -1.723  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.473   0.587  -1.768  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.288   0.855   0.693  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.499  -1.214   1.695  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.157  -0.950   1.049  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.069  -2.031   0.146  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.580   1.558  -1.345  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.315  -0.059  -1.402  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.891   0.525   0.112  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.669   1.022   1.325  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.223   2.181   0.088  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   10   21
CONECT    9   22   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0302497 (2-Methylbutylbutyrate)

CCCC(=O)OCC(C)CC
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INCHI for HMDB0302497 (2-Methylbutylbutyrate)

InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methylbutyl butanoic acidGenerator
2-Methylbutylbutyric acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name2-methylbutyl butanoate
Traditional Name2-methylbutyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC(C)CC
InChI Identifier
InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3
InChI KeyMBZKQDXXFMITAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004811
KNApSAcK IDNot Available
Chemspider ID142778
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available