Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:40 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031050

Secondary Accession Numbers

HMDB31050

Metabolite Identification

Common Name

Methyl 2E,4Z-hexadecadienoate

Description

Methyl 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 Methyl 2E,4Z-hexadecadienoate.

Structure

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

HMDB0031050
     RDKit          3D
Methyl 2E,4Z-hexadecadienoate
 49 48  0  0  0  0  0  0  0  0999 V2000
   -6.6775    0.0862    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.5789    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.0053    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.0091    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.6704    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.6313   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.9259   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.1319   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.8528   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.1166   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.5991   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.4589   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.7611   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.0804   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -0.4193    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.2567    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.1826    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -0.0868    2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.5576    3.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9104   -1.0101    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274    0.5435    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    0.3466   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4733    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.2069    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    1.8430    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    1.4769    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.5581    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.7547    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.3605    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.0392   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.4396    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0283   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -1.7251   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.5069    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.3296   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.8906   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.6703   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.3466   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.5473   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.8891   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.3743   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.1176   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.0613   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.5927   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.7070   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -1.2305   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    1.3509    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    0.9901    3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -0.1550    4.3100 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv0541 05061305412D          

 19 18  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
   13.5237    0.4421    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
    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
   12.0947   -0.3829    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031050

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13-,16-15+

> <INCHI_KEY>
ACUIYXOOZPHRRA-DHEZTBRESA-N

> <FORMULA>
C17H30O2

> <MOLECULAR_WEIGHT>
266.4189

> <EXACT_MASS>
266.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.982956213550764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.271711999999999

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.798422936724199

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.06259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031050
     RDKit          3D
Methyl 2E,4Z-hexadecadienoate
 49 48  0  0  0  0  0  0  0  0999 V2000
   -6.6775    0.0862    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.5789    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.0053    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.0091    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.6704    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.6313   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.9259   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.1319   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.8528   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.1166   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.5991   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.4589   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.7611   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.0804   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -0.4193    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.2567    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.1826    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -0.0868    2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.5576    3.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9104   -1.0101    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274    0.5435    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    0.3466   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4733    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.2069    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    1.8430    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    1.4769    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.5581    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.7547    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.3605    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.0392   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.4396    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0283   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -1.7251   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.5069    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.3296   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.8906   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.6703   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.3466   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.5473   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.8891   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.3743   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.1176   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.0613   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.5927   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.7070   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -1.2305   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    1.3509    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    0.9901    3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -0.1550    4.3100 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  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      25.244   0.825   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       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.911  -3.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.911  -1.485   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.577  -0.715   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.244  -0.715   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   19                                                  
CONECT   18   17                                                            
CONECT   19    2   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0031050
HETATM    1  C1  UNL     1      -6.677   0.086   0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.991   0.579   1.930  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.591   1.005   1.745  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.581   0.009   1.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.799  -0.670   0.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.663  -1.631  -0.321  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.325  -0.926  -0.413  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.311   0.132  -1.465  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.007   0.853  -1.573  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.090  -0.117  -1.910  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.453   0.599  -2.033  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.415  -0.459  -2.363  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.450  -0.761  -1.621  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.756  -0.080  -0.391  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.815  -0.419   0.328  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.143   0.257   1.576  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.382   1.183   1.954  1.00  0.00           O  
HETATM   18  O2  UNL     1       7.243  -0.087   2.334  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.580   0.558   3.550  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.910  -1.010   0.717  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.727   0.543   0.633  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.218   0.347  -0.244  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.575   1.473   2.299  1.00  0.00           H  
HETATM   24  H5  UNL     1      -6.116  -0.207   2.722  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.565   1.843   0.986  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.196   1.477   2.695  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.584   0.558   1.311  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.417  -0.755   2.146  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.687  -1.361   0.153  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.914   0.039  -0.800  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.622  -2.440   0.429  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.880  -2.028  -1.331  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.578  -1.725  -0.694  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.025  -0.507   0.566  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.607  -0.330  -2.433  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.120   0.891  -1.259  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.041   1.670  -2.302  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.219   1.347  -0.585  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.881  -0.547  -2.911  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.211  -0.889  -1.120  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.377   1.374  -2.833  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.704   1.118  -1.115  1.00  0.00           H  
HETATM   43  H24 UNL     1       3.284  -1.061  -3.297  1.00  0.00           H  
HETATM   44  H25 UNL     1       5.118  -1.593  -1.978  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.163   0.707  -0.009  1.00  0.00           H  
HETATM   46  H27 UNL     1       6.479  -1.231  -0.007  1.00  0.00           H  
HETATM   47  H28 UNL     1       8.336   1.351   3.364  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.649   0.990   3.981  1.00  0.00           H  
HETATM   49  H30 UNL     1       7.966  -0.155   4.310  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   47   48   49
END

HMDB0031050
     RDKit          3D
Methyl 2E,4Z-hexadecadienoate
 49 48  0  0  0  0  0  0  0  0999 V2000
   -6.6775    0.0862    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.5789    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.0053    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.0091    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.6704    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.6313   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.9259   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.1319   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.8528   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.1166   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.5991   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.4589   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.7611   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.0804   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -0.4193    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.2567    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.1826    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -0.0868    2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.5576    3.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9104   -1.0101    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274    0.5435    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    0.3466   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4733    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.2069    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    1.8430    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    1.4769    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.5581    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.7547    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.3605    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.0392   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.4396    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0283   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -1.7251   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.5069    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.3296   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.8906   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.6703   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.3466   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.5473   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.8891   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.3743   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.1176   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.0613   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.5927   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.7070   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -1.2305   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    1.3509    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    0.9901    3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -0.1550    4.3100 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₇H₃₀O₂

Average Molecular Weight

266.4189

Monoisotopic Molecular Weight

266.224580204

IUPAC Name

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

Traditional Name

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

CAS Registry Number

54977-89-8

SMILES

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

InChI Identifier

InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13-,16-15+

InChI Key

ACUIYXOOZPHRRA-DHEZTBRESA-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
Methyl 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: HMDB0031050)
Cell membrane (HMDB: HMDB0031050)

Biofluid or Excreta

Urine (HMDB: HMDB0031050)

Cellular substructure

Extracellular (HMDB: HMDB0031050)
Membrane (HMDB: HMDB0031050)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031050)

Source

Endogenous

Endogenous (HMDB: HMDB0031050)

Animal

Animal (HMDB: HMDB0031050)

Exogenous

Food

Food (HMDB: HMDB0031050)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031050)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031050)

Cellular process

Cell signaling (HMDB: HMDB0031050)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031050)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031050)

Nutrient

Nutrient (HMDB: HMDB0031050)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031050)

Emulsifier (HMDB: HMDB0031050)

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	0.029 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.0e-05 g/L	ALOGPS
logP	6.74	ALOGPS
logP	6.27	ChemAxon
logS	-6.5	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	13	ChemAxon
Refractivity	84.06 m³·mol⁻¹	ChemAxon
Polarizability	33.98 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]+	172.677	31661259
DarkChem	[M-H]-	173.182	31661259
DeepCCS	[M+H]+	169.61	30932474
DeepCCS	[M-H]-	165.59	30932474
DeepCCS	[M-2H]-	202.956	30932474
DeepCCS	[M+Na]+	178.732	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	176.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OC	2503.8	Standard polar	33892256
Methyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OC	1978.2	Standard non polar	33892256
Methyl 2E,4Z-hexadecadienoate	CCCCCCCCCCC\C=C/C=C/C(=O)OC	2114.3	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 - Methyl 2E,4Z-hexadecadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-8940000000-37a1a78cd10683d475d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 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 - Methyl 2E,4Z-hexadecadienoate 10V, Positive-QTOF	splash10-014r-0190000000-215e59017df0c71d0bae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF	splash10-00kf-4950000000-d3f60400e29e86af482a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF	splash10-052f-9800000000-4c0f3a8a65a870e7699f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF	splash10-014i-0090000000-64db5b414c86b11ea74a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF	splash10-0159-1090000000-65528fbcebf527a90436	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF	splash10-0a4l-9370000000-0358fb9a1a70d126d3b7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 10V, Positive-QTOF	splash10-014r-3690000000-4f310b8400adc0156576	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF	splash10-0avi-9610000000-794e5ec3c64c7382b468	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF	splash10-0apm-9100000000-1077afe9e851d8e9d243	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF	splash10-00lr-0090000000-5d2cf009587ba81502d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF	splash10-0159-3090000000-fa5b2fe9cb3ec0fc3d3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF	splash10-0a4i-9850000000-5436826efa56a8d4b49b	2021-09-22	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

FDB003046

KNApSAcK ID

Not Available

Chemspider ID

30776875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751123

PDB ID

Not Available

ChEBI ID

172000

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824421

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 Methyl 2E,4Z-hexadecadienoate (HMDB0031050)

MOL for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

3D MOL for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

3D SDF for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

3D-SDF for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

PDB for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

3D PDB for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

SMILES for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

INCHI for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

Structure for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

3D Structure for HMDB0031050 (Methyl 2E,4Z-hexadecadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra