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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:10 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032321

Secondary Accession Numbers

HMDB32321

Metabolite Identification

Common Name

2-Hexenyl octanoate

Description

2-Hexenyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl octanoate.

Structure

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

HMDB0032321
     RDKit          3D
2-Hexenyl octanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6321    1.2920    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    0.2954    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572   -0.8256    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -1.6787    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.5752    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.4935    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.8525    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.8402   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.4880   -1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2224   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.8115   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.2380   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.2265   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.9502   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.8742    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.5165    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    1.0061    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.5084   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    2.2638    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.0701   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    0.8216    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072   -1.4229    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.4013    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.5069    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.7759   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -3.3112    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9711   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.5240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.8779   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.6527   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.8909   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5582    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.7355   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.6884   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    1.5041   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.6054   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    3.0400   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.5832    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    2.2851    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    0.5816    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.1225    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.1965    0.1708 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
  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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061306272D          

 16 15  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
   13.8256   -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
   13.1112   -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
   12.3967   -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
   11.6822   -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
   10.9677   -1.7309    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
   10.2533   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032321

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OC\C=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3/b11-8+

> <INCHI_KEY>
IRUGSDVUJNNIMW-DHZHZOJOSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09025373902783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-yl octanoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.852949661666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043343408626064

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.0829

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hex-2-en-1-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032321
     RDKit          3D
2-Hexenyl octanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6321    1.2920    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    0.2954    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572   -0.8256    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -1.6787    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.5752    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.4935    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.8525    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.8402   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.4880   -1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2224   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.8115   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.2380   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.2265   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.9502   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.8742    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.5165    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    1.0061    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.5084   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    2.2638    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.0701   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    0.8216    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072   -1.4229    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.4013    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.5069    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.7759   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -3.3112    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9711   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.5240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.8779   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.6527   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.8909   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5582    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.7355   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.6884   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    1.5041   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.6054   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    3.0400   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.5832    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    2.2851    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    0.5816    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.1225    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.1965    0.1708 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
  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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  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      25.808  -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      24.474  -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      23.141  -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      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   16  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    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0032321
HETATM    1  C1  UNL     1      -4.632   1.292   0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.733   0.295   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.657  -0.826   1.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.474  -1.679   1.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.476  -1.575   0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.305  -2.494   0.180  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.089  -1.852   0.394  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.551  -0.840  -0.401  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.236  -0.488  -1.395  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.773  -0.222  -0.065  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.809  -0.811  -0.982  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.203  -0.238  -0.704  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.236   1.227  -0.893  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.519   1.950  -0.722  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.175   1.874   0.598  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.616   0.517   1.002  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.886   1.006   1.003  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.156   1.508  -0.769  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.056   2.264   0.603  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.849  -0.070  -0.900  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.706   0.822   0.352  1.00  0.00           H  
HETATM   22  H6  UNL     1      -6.607  -1.423   0.994  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.729  -0.401   2.150  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.405  -2.507   1.762  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.508  -0.776  -0.532  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.397  -3.311   0.907  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.281  -2.971  -0.834  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.036  -0.524   0.963  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.672   0.878  -0.169  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.600  -0.653  -2.054  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.880  -1.891  -0.739  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.464  -0.558   0.333  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.896  -0.735  -1.395  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.525   1.688  -0.122  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.803   1.504  -1.896  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.239   1.605  -1.528  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.328   3.040  -0.935  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.048   2.583   0.662  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.460   2.285   1.380  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.695   0.582   1.404  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.032   0.122   1.859  1.00  0.00           H  
HETATM   42  H26 UNL     1       5.724  -0.197   0.171  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0032321
     RDKit          3D
2-Hexenyl octanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6321    1.2920    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    0.2954    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572   -0.8256    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -1.6787    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.5752    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.4935    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.8525    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.8402   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.4880   -1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2224   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.8115   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.2380   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.2265   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.9502   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.8742    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.5165    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    1.0061    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.5084   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    2.2638    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.0701   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    0.8216    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072   -1.4229    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.4013    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.5069    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.7759   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -3.3112    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.9711   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.5240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.8779   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.6527   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.8909   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5582    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.7355   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.6884   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    1.5041   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.6054   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    3.0400   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.5832    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    2.2851    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    0.5816    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.1225    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.1965    0.1708 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
  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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexenyl octanoic acid	Generator
(2E)-2-Hexenyl octanoate	HMDB
(e)-2-Hexenyl octanoate	HMDB
2-Hexenyl ester(e)-octanoic acid	HMDB
trans-2-Hexenyl N-octanoate	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

(2E)-hex-2-en-1-yl octanoate

Traditional Name

(2E)-hex-2-en-1-yl octanoate

CAS Registry Number

85554-72-9

SMILES

CCCCCCCC(=O)OC\C=C\CCC

InChI Identifier

InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3/b11-8+

InChI Key

IRUGSDVUJNNIMW-DHZHZOJOSA-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

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Pear

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032321)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032321)

Source

Endogenous

Endogenous (HMDB: HMDB0032321)

Animal

Animal (HMDB: HMDB0032321)

Exogenous

Food

Food (HMDB: HMDB0032321)

Exogenous (HMDB: HMDB0032321)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032321)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032321)

Lipid metabolism pathway (HMDB: HMDB0032321)

Cellular process

Cell signaling (HMDB: HMDB0032321)

Biochemical process

Lipid transport (HMDB: HMDB0032321)

Role

Biological role

Energy source (HMDB: HMDB0032321)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032321)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	5.63	ALOGPS
logP	4.85	ChemAxon
logS	-4.9	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	11	ChemAxon
Refractivity	69.08 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.037	31661259
DarkChem	[M-H]-	156.206	31661259
DeepCCS	[M+H]+	156.776	30932474
DeepCCS	[M-H]-	153.328	30932474
DeepCCS	[M-2H]-	190.471	30932474
DeepCCS	[M+Na]+	166.135	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	164.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.83 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8363 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2944.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	728.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	470.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	554.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1014.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	885.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2036.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	653.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1881.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	726.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	632.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	658.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexenyl octanoate	CCCCCCCC(=O)OC\C=C\CCC	1864.7	Standard polar	33892256
2-Hexenyl octanoate	CCCCCCCC(=O)OC\C=C\CCC	1531.7	Standard non polar	33892256
2-Hexenyl octanoate	CCCCCCCC(=O)OC\C=C\CCC	1619.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-008a-9400000000-112a9311b459605da9da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 10V, Positive-QTOF	splash10-004i-2690000000-9867de3791aa053ae34e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 20V, Positive-QTOF	splash10-004i-9720000000-4d4eac55f4a7d678ca02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 40V, Positive-QTOF	splash10-0536-9100000000-d5c6ad9a58b987a2fc00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 10V, Negative-QTOF	splash10-004i-3970000000-67ef7d2b03e4aeca24bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 20V, Negative-QTOF	splash10-002f-3910000000-37046f7b4ccbb7d42af8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 40V, Negative-QTOF	splash10-002g-9300000000-b993d41e417a62ca40d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 10V, Negative-QTOF	splash10-004i-2090000000-0fa32e82d60414dbe87d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 20V, Negative-QTOF	splash10-0006-2910000000-b8443b7dba29aac323b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 40V, Negative-QTOF	splash10-002b-9300000000-78311893b8442a2db200	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 10V, Positive-QTOF	splash10-004i-5950000000-954a0f06165c737e0311	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 20V, Positive-QTOF	splash10-001i-9100000000-d732317a239e42d4d4e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl octanoate 40V, Positive-QTOF	splash10-0a5c-9000000000-fbd9cc64b3ca683ddaa9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009571

KNApSAcK ID

Not Available

Chemspider ID

4517217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hexenyl octanoate (HMDB0032321)

MOL for HMDB0032321 (2-Hexenyl octanoate)

3D MOL for HMDB0032321 (2-Hexenyl octanoate)

3D SDF for HMDB0032321 (2-Hexenyl octanoate)

3D-SDF for HMDB0032321 (2-Hexenyl octanoate)

PDB for HMDB0032321 (2-Hexenyl octanoate)

3D PDB for HMDB0032321 (2-Hexenyl octanoate)

SMILES for HMDB0032321 (2-Hexenyl octanoate)

INCHI for HMDB0032321 (2-Hexenyl octanoate)

Structure for HMDB0032321 (2-Hexenyl octanoate)

3D Structure for HMDB0032321 (2-Hexenyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra