MiMeDB: Showing metabocard for 3-Methylbutyl octanoate (MMDBc0033399)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:57 UTC

Update Date

2025-01-16 05:46:58 UTC

Metabolite ID

MMDBc0033399

Metabolite Identification

Common Name

3-Methylbutyl octanoate

Description

3-Methylbutyl octanoate is used in food flavouring.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061310362D          

 15 14  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033399

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
XKWSWANXMRXDES-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55866680913329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl octanoate

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.456845624666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683849

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.46690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.807  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    2    3   10                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038729
HETATM    1  C1  UNL     1       6.242  -0.182  -0.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.226   0.919  -0.571  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.961   0.471   0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.449  -0.801  -0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.206  -1.286   0.238  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.131  -0.256   0.142  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.138  -0.761   0.848  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.179   0.311   0.720  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.937   1.385   0.121  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.441   0.154   1.257  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.474   1.087   1.192  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.915   1.455  -0.184  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.425   0.323  -1.001  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.448  -0.781  -1.234  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.697  -0.284  -0.454  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.964  -0.872   0.363  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.364  -0.766  -1.369  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.238   0.269  -0.171  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.627   1.847  -0.133  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.930   1.050  -1.645  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.215   1.283  -0.018  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.210   0.316   1.211  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.177  -0.572  -1.515  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.242  -1.592  -0.476  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.426  -1.501   1.310  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.868  -2.231  -0.249  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.448   0.659   0.713  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.866  -0.037  -0.893  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.497  -1.696   0.373  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.090  -0.882   1.916  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.322   0.689   1.808  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.166   2.028   1.708  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.057   1.908  -0.711  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.708   2.214  -0.102  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.695   0.740  -2.010  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.932  -1.485  -1.974  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.512  -0.455  -1.738  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.268  -1.400  -0.335  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.041  -1.031  -1.216  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.462   0.523  -0.462  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.568  -0.762   0.522  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
END

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

Synonyms

Value	Source
Isoamyl caprylate	ChEBI
Isoamyl octanoate	ChEBI
Isopentyl octanoate	ChEBI
Octanoic acid isopentyl ester	ChEBI
Isoamyl caprylic acid	Generator
Isoamyl octanoic acid	Generator
Isopentyl octanoic acid	Generator
Octanoate isopentyl ester	Generator
3-Methylbutyl octanoic acid	Generator
FEMA 2080	HMDB
iso-Amyl N-octanoate	HMDB
Isoamyl octylate	HMDB
Isopentyl alcohol, octanoate	HMDB
Isopentyl octylate	HMDB
N-Caprylic acid isoamyl ester	HMDB
Octanoic acid, 3-methylbutyl ester	HMDB
Octanoic acid, isoamyl ester	HMDB
Octanoic acid, isopentyl ester	HMDB

Molecular Formula

C₁₃H₂₆O₂

Average Mass

214.3443

Monoisotopic Mass

214.193280076

IUPAC Name

3-methylbutyl octanoate

Traditional Name

3-methylbutyl octanoate

CAS Registry Number

2035-99-6

SMILES

CCCCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChI Key

XKWSWANXMRXDES-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:87536 )
Wax monoesters (LMFA07010682 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.47 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0090000000-50c5d7b2b94014e2f073	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9100000000-2e391c2db5cea0812e66	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9100000000-6cbd60a7151403d7df2e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0090000000-50c5d7b2b94014e2f073	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9100000000-2e391c2db5cea0812e66	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9100000000-6cbd60a7151403d7df2e	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i1-9200000000-db754c1147f25ab9e974	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6690000000-c9be7f6ab43e3d3a1172	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-c892a35e4c90ed17c08c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-fc24c4e0efd44f05df1b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-3890000000-71abe12b0bab74131cbe	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-4910000000-ffc8e2e29f7585913e6c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054p-9300000000-6543e46f8aa78111bfd1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-9250000000-bca3c2122b247ef45d3c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-cca66c108263debda2b4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-6f52f45e34e3f751507a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1190000000-8e59ffdbee80417818a0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-3970000000-45814e00c2bdecadf126	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8900000000-fde0407b7cf1c47f077c	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0038729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018138

KNApSAcK ID

Not Available

Chemspider ID

15423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16255

PDB ID

Not Available

ChEBI ID

87536

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Methylbutyl octanoate (MMDBc0033399)

MOL for #<Metabolite:0x000055eeebd73630>

3D MOL for #<Metabolite:0x000055eeebd73630>

3D SDF for #<Metabolite:0x000055eeebd73630>

3D-SDF for #<Metabolite:0x000055eeebd73630>

PDB for #<Metabolite:0x000055eeebd73630>

3D PDB for #<Metabolite:0x000055eeebd73630>

SMILES for #<Metabolite:0x000055eeebd73630>

INCHI for #<Metabolite:0x000055eeebd73630>

Structure for #<Metabolite:0x000055eeebd73630>

3D Structure for #<Metabolite:0x000055eeebd73630>