Showing metabocard for Ethyl nonanoate (MMDBc0033403)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:47:07 UTC
Update Date2024-09-29 06:14:53 UTC
Metabolite IDMMDBc0033403
Metabolite Identification
Common NameEthyl nonanoate
DescriptionEthyl nonanoate, also known as ethyl pelargonate or fema 2447, is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. Ethyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl nonanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923c52f8c0>


  Mrv1652305271900112D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    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
    3.8230   -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
    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923c52f8c0>

HMDB0040193
     RDKit          3D
Ethyl nonanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2288    1.4001   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.0520    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3632    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.6276   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.2417   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0972    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.3210    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.7484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8650    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.9972    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1408   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.9752   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.2506   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.1478   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.8931   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5027   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.1320    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7940    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0292    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.5745    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.3539   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.7044   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.2955   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.0623   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.7921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.3647    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.9994    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4621    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.8420   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.7597    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.7295   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.5698   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    1.0278   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.3543   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3425   -2.2448 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923c52f8c0>


  Mrv1652305271900112D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    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
    3.8230   -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
    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033403

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
BYEVBITUADOIGY-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.764619087394397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl nonanoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.647304133333334

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl nonanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923c52f8c0>

HMDB0040193
     RDKit          3D
Ethyl nonanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2288    1.4001   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.0520    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3632    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.6276   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.2417   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0972    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.3210    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.7484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8650    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.9972    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1408   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.9752   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.2506   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.1478   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.8931   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5027   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.1320    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7940    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0292    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.5745    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.3539   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.7044   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.2955   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.0623   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.7921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.3647    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.9994    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4621    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.8420   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.7597    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.7295   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.5698   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    1.0278   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.3543   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3425   -2.2448 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for #<Metabolite:0x00007f923c52f8c0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00007f923c52f8c0>

COMPND    HMDB0040193
HETATM    1  C1  UNL     1      -4.229   1.400  -0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.549   1.052   0.751  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.037  -0.363   0.775  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.029  -0.628  -0.313  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.817   0.242  -0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.048   0.097   1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.440  -1.321   1.243  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.351  -1.748   0.113  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.554  -0.865   0.024  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.531  -0.997   0.806  1.00  0.00           O  
HETATM   11  O2  UNL     1       2.645   0.141  -0.926  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.759   0.975  -1.025  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.056   0.251  -1.308  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.577   2.148  -1.062  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.221   1.893  -0.380  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.398   0.503  -1.183  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.334   1.132   1.550  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.775   1.794   1.034  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.906  -1.029   0.577  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.674  -0.574   1.779  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.544  -0.354  -1.281  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.789  -1.704  -0.418  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.091   1.295  -0.436  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.136  -0.062  -1.054  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.817   0.792   0.996  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.624   0.365   1.950  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.439  -1.999   1.209  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.930  -1.462   2.202  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.835  -1.842  -0.840  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.731  -2.760   0.382  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.549   1.730  -1.808  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.936   1.570  -0.088  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.802   1.028  -1.567  1.00  0.00           H  
HETATM   34  H21 UNL     1       5.382  -0.354  -0.462  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.899  -0.343  -2.245  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   33   34   35
END
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SMILES for #<Metabolite:0x00007f923c52f8c0>

CCCCCCCCC(=O)OCC
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INCHI for #<Metabolite:0x00007f923c52f8c0>

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
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Synonyms
ValueSource
Ethyl pelargonateChEBI
Nonanoic acid ethyl esterChEBI
Pelargonic acid ethyl esterChEBI
Ethyl pelargonic acidGenerator
Nonanoate ethyl esterGenerator
Pelargonate ethyl esterGenerator
Ethyl nonanoic acidGenerator
Ethyl N-nonanoateHMDB
Ethyl nonylateHMDB
FEMA 2447HMDB
Nonanoic acid, ethyl esterHMDB
Wine etherHMDB
Molecular FormulaC11H22O2
Average Mass186.2912
Monoisotopic Mass186.161979948
IUPAC Nameethyl nonanoate
Traditional Nameethyl nonanoate
CAS Registry Number123-29-5
SMILES
CCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
InChI KeyBYEVBITUADOIGY-UHFFFAOYSA-N