Showing metabocard for Ethyl hexanoate (MMDBc0033428)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:12 UTC
Update Date2024-09-29 03:11:49 UTC
Metabolite IDMMDBc0033428
Metabolite Identification
Common NameEthyl hexanoate
DescriptionEthyl hexanoate, also known as ethyl caproate or ethyl hexoic acid, is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester. Ethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ae41a860>


  Mrv1652305271900112D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    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  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46ae41a860>

HMDB0040209
     RDKit          3D
Ethyl hexanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.8905    0.1177   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    0.0374    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.4774    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.4490   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.1107   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.2134   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.2019    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.8085   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    0.7499    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.4754    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.7945   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    0.9698   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    0.2574    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.0214    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.6813    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -1.4940   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.5738    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.5902   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.4517   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.5506   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -1.1463   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.7254    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.6772    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -0.6451   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -0.2677    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.3247    1.1016 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46ae41a860>


  Mrv1652305271900112D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    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  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033428

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
SHZIWNPUGXLXDT-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.322528468531814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hexanoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.3135981383333335

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123323909698

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.591300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46ae41a860>

HMDB0040209
     RDKit          3D
Ethyl hexanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.8905    0.1177   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    0.0374    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.4774    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.4490   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.1107   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.2134   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.2019    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.8085   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    0.7499    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.4754    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.7945   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    0.9698   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    0.2574    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.0214    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.6813    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -1.4940   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.5738    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.5902   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.4517   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.5506   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -1.1463   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.7254    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.6772    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -0.6451   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -0.2677    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.3247    1.1016 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x00007f46ae41a860>

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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f46ae41a860>

COMPND    HMDB0040209
HETATM    1  C1  UNL     1      -3.891   0.118  -0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.850   0.037   0.829  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.537  -0.477   0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.025   0.449  -0.823  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.285  -0.111  -1.351  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.314  -0.213  -0.307  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.377  -1.202   0.444  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.224   0.809  -0.164  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.229   0.750   0.825  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.076  -0.475   0.555  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.834  -0.795  -0.896  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.642   0.970  -0.932  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.888   0.257   0.203  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.740   1.021   1.327  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.168  -0.681   1.595  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.736  -1.494  -0.125  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.770  -0.574   1.060  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.761   0.590  -1.624  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.821   1.452  -0.398  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.634   0.551  -2.195  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.131  -1.146  -1.751  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.768   0.725   1.839  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.847   1.677   0.684  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.050  -0.645  -0.559  1.00  0.00           H  
HETATM   25  H15 UNL     1       5.111  -0.268   0.898  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.616  -1.325   1.102  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for #<Metabolite:0x00007f46ae41a860>

CCCCCC(=O)OCC
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INCHI for #<Metabolite:0x00007f46ae41a860>

InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
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Synonyms
ValueSource
Caproic acid ethyl esterChEBI
Ethyl caproateChEBI
Ethyl ester OF hexanoic acidChEBI
Ethyl hexoateChEBI
Ethyl N-hexanoatChEBI
Hexanoic acid ethyl esterChEBI
N-Caproic acid ethyl esterChEBI
Caproate ethyl esterGenerator
Ethyl caproic acidGenerator
Ethyl ester OF hexanoateGenerator
Ethyl hexoic acidGenerator
Hexanoate ethyl esterGenerator
N-Caproate ethyl esterGenerator
Ethyl hexanoic acidGenerator
Acetic acid, butyl-, ethyl esterHMDB
Caproic acid ethylesterHMDB
Capronic ether absoluteHMDB
Ethyl butyl acetateHMDB
Ethyl butyl acetate (dot)HMDB
Ethyl hexanoate (caproate)HMDB
Ethyl N-hexanoateHMDB
FEMA 2439HMDB
Hexanoic acid, ethyl esterHMDB
Hexanoic acid, ethyl ester, mixt. with soybean oil epoxideHMDB
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Nameethyl hexanoate
Traditional Nameethyl hexanoate
CAS Registry Number123-66-0
SMILES
CCCCCC(=O)OCC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChI KeySHZIWNPUGXLXDT-UHFFFAOYSA-N