Showing metabocard for Ethyl octanoate (MMDBc0033432)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:21 UTC
Update Date2024-09-29 04:25:49 UTC
Metabolite IDMMDBc0033432
Metabolite Identification
Common NameEthyl octanoate
DescriptionEthyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester. Ethyl octanoate is found in alcoholic beverages. Ethyl octanoate is used in many fruit flavourings. Ethyl octanoate is a constituent of plant oils. Also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9237ae0238>


  Mrv1652305271900112D          

 12 11  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
   10.9677   -1.7309    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
   10.2533   -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  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9237ae0238>

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9237ae0238>


  Mrv1652305271900112D          

 12 11  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
   10.9677   -1.7309    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
   10.2533   -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  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033432

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

> <INCHI_KEY>
YYZUSRORWSJGET-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49840862124264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl octanoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.2027354683333327

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017675

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.7933

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9237ae0238>

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
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PDB for #<Metabolite:0x00007f9237ae0238>

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       7.136  -3.231   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       8.470  -4.001   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       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      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   12  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   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9237ae0238>

COMPND    HMDB0040195
HETATM    1  C1  UNL     1      -4.346   1.000   0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.312  -0.476  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.118  -0.907  -0.860  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.776  -0.745  -0.286  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.272   0.587   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.122   0.496   0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.106  -0.101  -0.338  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.474  -0.135   0.286  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.607   0.304   1.443  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.556  -0.633  -0.387  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.862  -0.695   0.138  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.424   0.639   0.510  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.153   1.146   1.262  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.738   1.604  -0.497  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.426   1.326   0.046  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.535  -1.085   0.790  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.211  -0.687  -0.778  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.238  -2.016  -1.081  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.179  -0.463  -1.904  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.056  -1.173  -1.059  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.584  -1.422   0.601  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.855   1.139   0.828  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.227   1.211  -0.855  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.510   1.486   0.953  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.050  -0.178   1.535  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.844  -1.152  -0.621  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.108   0.483  -1.276  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.976  -1.385   0.973  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.508  -1.099  -0.693  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.535   0.536   0.575  1.00  0.00           H  
HETATM   31  H19 UNL     1       5.235   1.428  -0.241  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.108   0.965   1.536  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   30   31   32
END
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SMILES for #<Metabolite:0x00007f9237ae0238>

CCCCCCCC(=O)OCC
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INCHI for #<Metabolite:0x00007f9237ae0238>

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
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Synonyms
ValueSource
Caprylic acid ethyl esterChEBI
Ethyl caprylateChEBI
Ethyl N-octanoateChEBI
Caprylate ethyl esterGenerator
Ethyl caprylic acidGenerator
Ethyl N-octanoic acidGenerator
Ethyl octanoic acidGenerator
Caprylic acid ethylesterHMDB
Ethyl ester octanoic acidHMDB
Ethyl octoateHMDB
Ethyl octylateHMDB
FEMA 2449HMDB
N-Caprylic acid ethyl esterHMDB
Octanoic acid ethyl ester (ethyl octanoate)HMDB
Octanoic acid, ethyl esterHMDB
Molecular FormulaC10H20O2
Average Mass172.2646
Monoisotopic Mass172.146329884
IUPAC Nameethyl octanoate
Traditional Nameethyl octanoate
CAS Registry Number106-32-1
SMILES
CCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChI KeyYYZUSRORWSJGET-UHFFFAOYSA-N