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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:41 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031051

Secondary Accession Numbers

HMDB31051

Metabolite Identification

Common Name

Ethyl 2E,4Z-hexadecadienoate

Description

Ethyl 2E,4Z-hexadecadienoate 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 Ethyl 2E,4Z-hexadecadienoate.

Structure

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

HMDB0031051
     RDKit          3D
Ethyl 2E,4Z-hexadecadienoate
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.5121   -0.5734   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.2316   -2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.5454   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.1456   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.0818   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.6305    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.1146    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8691    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    0.3521    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    1.0378    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.5116    3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -0.9392    3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.7753    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -1.3634    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.2563    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.8672   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -2.7693   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -0.5753   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.2323   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    1.2442   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -1.3295   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.2879   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.0571   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.8786   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.7057   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.6776   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.4081   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.1830   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    1.2504   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.1402    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.3856   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4755    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7196    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.9618    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.4093    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.5900    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.9572    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.5672    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.7288    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.8776    4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.1294    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8489    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.9757    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.3011    4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -2.8616    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.3480    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -3.2858    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.7198   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010   -0.5966   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    1.8044   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    1.6648   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.4212   -3.9411 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END


  Mrv0541 05061305412D          

 20 19  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.3829    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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20  4  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031051

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C/C=C/C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+

> <INCHI_KEY>
QUHRGXQJTPAPQQ-PEMGLXIVSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8778304075999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4Z)-hexadeca-2,4-dienoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.628519954666666

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805476530817056

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.81119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4Z)-hexadeca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031051
     RDKit          3D
Ethyl 2E,4Z-hexadecadienoate
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.5121   -0.5734   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.2316   -2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.5454   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.1456   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.0818   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.6305    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.1146    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8691    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    0.3521    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    1.0378    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.5116    3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -0.9392    3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.7753    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -1.3634    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.2563    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.8672   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -2.7693   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -0.5753   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.2323   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    1.2442   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -1.3295   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.2879   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.0571   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.8786   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.7057   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.6776   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.4081   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.1830   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    1.2504   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.1402    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.3856   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4755    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7196    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.9618    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.4093    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.5900    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.9572    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.5672    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.7288    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.8776    4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.1294    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8489    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.9757    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.3011    4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -2.8616    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.3480    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -3.2858    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.7198   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010   -0.5966   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    1.8044   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    1.6648   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.4212   -3.9411 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
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 10 40  1  0
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 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  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       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.911   1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.577   0.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.911  -3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.911  -1.485   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.244  -0.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.577  -0.715   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   20                                                       
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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20    4   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0031051
HETATM    1  C1  UNL     1       6.512  -0.573  -1.736  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.545  -0.232  -2.807  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.111  -0.545  -2.580  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.395   0.146  -1.478  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.955  -0.082  -0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.119   0.631   0.959  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.724   0.115   0.944  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.971   0.869   2.059  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.459   0.352   2.057  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.284   1.038   3.125  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.718   0.512   3.115  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.757  -0.939   3.370  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.249  -1.775   2.506  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.796  -1.363   1.233  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.297  -2.256   0.368  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.854  -1.867  -0.922  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.301  -2.769  -1.668  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.920  -0.575  -1.370  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.478  -0.232  -2.648  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.425   1.244  -2.886  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.187  -1.329  -1.011  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.976   0.288  -1.209  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.413  -1.057  -2.261  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.644   0.879  -3.024  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.827  -0.706  -3.787  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.030  -1.678  -2.413  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.541  -0.408  -3.543  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.323  -0.183  -1.463  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.447   1.250  -1.693  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.098  -1.140   0.153  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.994   0.386  -0.052  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.633   0.475   1.905  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.092   1.720   0.767  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.611  -0.962   1.084  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.157   0.409   0.020  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.500   0.590   2.991  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.006   1.957   1.867  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.934   0.567   1.078  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.426  -0.729   2.174  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.793   0.878   4.089  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.348   2.129   2.949  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.278   0.849   2.260  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.165   0.976   4.058  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.344  -1.301   4.342  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.252  -2.862   2.755  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.844  -0.348   0.884  1.00  0.00           H  
HETATM   47  H27 UNL     1      -4.263  -3.286   0.686  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.820  -0.720  -3.397  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.501  -0.597  -2.754  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.173   1.804  -2.271  1.00  0.00           H  
HETATM   51  H31 UNL     1      -4.413   1.665  -2.770  1.00  0.00           H  
HETATM   52  H32 UNL     1      -5.720   1.421  -3.941  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   48   49
CONECT   20   50   51   52
END

HMDB0031051
     RDKit          3D
Ethyl 2E,4Z-hexadecadienoate
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.5121   -0.5734   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.2316   -2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.5454   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.1456   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.0818   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.6305    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.1146    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8691    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    0.3521    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    1.0378    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.5116    3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -0.9392    3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.7753    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -1.3634    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.2563    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.8672   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -2.7693   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -0.5753   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.2323   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    1.2442   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -1.3295   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.2879   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.0571   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.8786   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.7057   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.6776   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.4081   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.1830   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    1.2504   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.1402    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.3856   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4755    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.7196    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.9618    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.4093    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.5900    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.9572    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.5672    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.7288    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.8776    4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.1294    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8489    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.9757    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.3011    4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -2.8616    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.3480    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -3.2858    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.7198   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010   -0.5966   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    1.8044   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    1.6648   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.4212   -3.9411 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 2E,4Z-hexadecadienoic acid	Generator
Ethyl (2E,4Z)-hexadeca-2,4-dienoic acid	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

ethyl (2E,4Z)-hexadeca-2,4-dienoate

Traditional Name

ethyl (2E,4Z)-hexadeca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC\C=C/C=C/C(=O)OCC

InChI Identifier

InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+

InChI Key

QUHRGXQJTPAPQQ-PEMGLXIVSA-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
Alpha,beta-unsaturated carboxylic ester
Enoate 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

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031051)
Cell membrane (HMDB: HMDB0031051)

Biofluid or Excreta

Urine (HMDB: HMDB0031051)

Cellular substructure

Extracellular (HMDB: HMDB0031051)
Membrane (HMDB: HMDB0031051)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031051)

Source

Endogenous

Endogenous (HMDB: HMDB0031051)

Animal

Animal (HMDB: HMDB0031051)

Exogenous

Food

Food (HMDB: HMDB0031051)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031051)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031051)

Cellular process

Cell signaling (HMDB: HMDB0031051)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031051)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031051)

Nutrient

Nutrient (HMDB: HMDB0031051)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031051)

Emulsifier (HMDB: HMDB0031051)

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	6.3e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.63	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-6.8	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	14	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	35.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	176.317	31661259
DarkChem	[M-H]-	176.976	31661259
DeepCCS	[M+H]+	179.331	30932474
DeepCCS	[M-H]-	176.403	30932474
DeepCCS	[M-2H]-	211.28	30932474
DeepCCS	[M+Na]+	187.568	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.6	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	181.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OCC	2555.1	Standard polar	33892256
Ethyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OCC	2049.7	Standard non polar	33892256
Ethyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OCC	2168.8	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 - Ethyl 2E,4Z-hexadecadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9660000000-090e6622f5a4f6c01ce4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 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 - Ethyl 2E,4Z-hexadecadienoate 10V, Positive-QTOF	splash10-001i-1290000000-b18858b6e140ff9c1b06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF	splash10-000g-4960000000-67a7957b1e9daf9c6174	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF	splash10-052f-9810000000-319983d039a543978232	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF	splash10-0059-1090000000-d9f727f4d8a415c05d73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF	splash10-003s-3090000000-22f9f257a2134f375099	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF	splash10-0535-9160000000-45643a333707b1ddcb66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Positive-QTOF	splash10-001r-1490000000-199b432c28315e6c3154	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF	splash10-05as-9740000000-a8afc6a04b6ba227a885	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF	splash10-05ne-9100000000-05dae46ff2b311857883	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF	splash10-001i-0090000000-b982ab9ee8ea4bbe4d95	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF	splash10-001i-2190000000-0b0244e91200d5cb0d16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF	splash10-0006-9340000000-5fab7d116960ae7b5f87	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

FDB003047

KNApSAcK ID

Not Available

Chemspider ID

30776876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88834028

PDB ID

Not Available

ChEBI ID

170095

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. 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 Ethyl 2E,4Z-hexadecadienoate (HMDB0031051)

MOL for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

3D MOL for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

3D SDF for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

3D-SDF for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

PDB for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

3D PDB for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

SMILES for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

INCHI for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

Structure for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

3D Structure for HMDB0031051 (Ethyl 2E,4Z-hexadecadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra