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 23:21:48 UTC

Update Date

2023-02-21 17:26:21 UTC

HMDB ID

HMDB0038079

Secondary Accession Numbers

HMDB38079

Metabolite Identification

Common Name

(2E,6Z)-2,6-Nonadien-1-Yl acetate

Description

(2E,6Z)-2,6-Nonadien-1-Yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (2E,6Z)-2,6-Nonadien-1-Yl acetate.

Structure

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

HMDB0038079
     RDKit          3D
(2E,6Z)-2,6-Nonadien-1-Yl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.7885   -0.4478   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.3764    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.9907    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.3838    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.4410    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.7345    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.2506    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.1282    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.2046   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9736   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.2024   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.4984   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    1.0905   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.1254   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.0059   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -1.4921   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.1397    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -0.5624    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    1.7887    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.4635    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.6209    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.6303    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.7315    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.8981   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.2450    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.8156    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.2996   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.6777   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -0.4928   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.8654   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    1.1353   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END

HMDB0038079
     RDKit          3D
(2E,6Z)-2,6-Nonadien-1-Yl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.7885   -0.4478   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.3764    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.9907    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.3838    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.4410    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.7345    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.2506    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.1282    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.2046   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9736   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.2024   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.4984   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    1.0905   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.1254   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.0059   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -1.4921   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.1397    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -0.5624    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    1.7887    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.4635    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.6209    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.6303    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.7315    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.8981   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.2450    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.8156    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.2996   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.6777   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -0.4928   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.8654   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    1.1353   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  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       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
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   13                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038079
HETATM    1  C1  UNL     1      -3.788  -0.448  -1.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.662  -0.376   0.187  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.272   0.991   0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.202   1.384   1.168  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.183   0.441   1.628  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.184   0.734   0.984  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.122  -0.251   1.502  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.809  -1.128   0.829  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.686  -1.205  -0.626  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.934  -0.974  -1.266  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.609   0.202  -1.098  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.924   0.498  -1.746  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.109   1.090  -0.362  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.699   0.125  -1.622  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.867   0.006  -1.779  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.948  -1.492  -1.682  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.010  -1.140   0.582  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.706  -0.562   0.589  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.986   1.789   0.232  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.073   2.464   1.350  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.400  -0.621   1.495  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.044   0.630   2.729  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.500   1.731   1.421  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.128   0.898  -0.078  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.261  -0.245   2.600  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.485  -1.816   1.356  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.477  -2.300  -0.851  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.860  -0.678  -1.082  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.450  -0.493  -1.810  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.761   0.865  -2.758  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.543   1.135  -1.104  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   27   28
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   29   30   31
END

HMDB0038079
     RDKit          3D
(2E,6Z)-2,6-Nonadien-1-Yl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.7885   -0.4478   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.3764    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    0.9907    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.3838    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.4410    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.7345    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.2506    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.1282    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.2046   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9736   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.2024   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.4984   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    1.0905   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.1254   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.0059   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -1.4921   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.1397    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -0.5624    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    1.7887    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.4635    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.6209    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.6303    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.7315    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.8981   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.2450    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.8156    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.2996   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.6777   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -0.4928   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.8654   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    1.1353   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,6Z)-2,6-Nonadien-1-yl acetic acid	Generator
(2E,6Z)-Nona-2,6-dienyl acetate	HMDB
1-Acetate(2E,6Z)-2,6-nonadien-1-ol	HMDB
2(e)-6(e)-Nonadienyl acetate	HMDB
2-trans-6-cis-Nonadienyl acetate	HMDB
Acetate(2E,6Z)-2,6-nonadien-1-ol	HMDB
Acetate(e,Z)-2,6-nonadien-1-ol	HMDB
FEMA 3952	HMDB
Nonadienyl acetate	HMDB
trans,cis-2,6-Nonadienyl acetate	HMDB
trans-2,cis-6-Nonadienyl acetate	HMDB
trans-2-cis-6-Nonadienyl acetate	HMDB
(2Z,6Z)-Nona-2,6-dien-1-yl acetic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

(2Z,6Z)-nona-2,6-dien-1-yl acetate

Traditional Name

(2Z,6Z)-nona-2,6-dien-1-yl acetate

CAS Registry Number

68555-65-7

SMILES

CC\C=C/CC\C=C/COC(C)=O

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4-,9-8-

InChI Key

UHONGPVFPQQOSO-WPAMCMATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038079)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038079)

Source

Endogenous

Endogenous (HMDB: HMDB0038079)

Animal

Animal (HMDB: HMDB0038079)

Exogenous

Food

Food (HMDB: HMDB0038079)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038079)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038079)

Biochemical process

Lipid transport (HMDB: HMDB0038079)

Role

Biological role

Energy storage (HMDB: HMDB0038079)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038079)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038079)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	75.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	26.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.531 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.9	ChemAxon
logS	-3.6	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	7	ChemAxon
Refractivity	56.37 m³·mol⁻¹	ChemAxon
Polarizability	21.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.356	31661259
DarkChem	[M-H]-	142.455	31661259
DeepCCS	[M+H]+	148.183	30932474
DeepCCS	[M-H]-	144.498	30932474
DeepCCS	[M-2H]-	181.613	30932474
DeepCCS	[M+Na]+	157.241	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	148.6	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,6Z)-2,6-Nonadien-1-Yl acetate	CC\C=C/CC\C=C/COC(C)=O	1721.8	Standard polar	33892256
(2E,6Z)-2,6-Nonadien-1-Yl acetate	CC\C=C/CC\C=C/COC(C)=O	1278.7	Standard non polar	33892256
(2E,6Z)-2,6-Nonadien-1-Yl acetate	CC\C=C/CC\C=C/COC(C)=O	1350.1	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 - (2E,6Z)-2,6-Nonadien-1-Yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9300000000-e1e1ae1b2c1fd10f571d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 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 - (2E,6Z)-2,6-Nonadien-1-Yl acetate 10V, Positive-QTOF	splash10-0089-1900000000-0427fd0557bf32567657	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 20V, Positive-QTOF	splash10-00di-6900000000-a7023184b8a91e93f819	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 40V, Positive-QTOF	splash10-0f6x-9000000000-1ba049a187596852b661	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 10V, Negative-QTOF	splash10-001i-4900000000-54cbd39615f2439235c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-cd961b4eaf9b5cec58f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-24a23cb9676853a03ca2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 10V, Positive-QTOF	splash10-014l-9200000000-30051bd515afede550a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 20V, Positive-QTOF	splash10-014i-9000000000-c320c1c0c4307e50de14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 40V, Positive-QTOF	splash10-014i-9000000000-5afb288fbc5d4b9c2918	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 10V, Negative-QTOF	splash10-05fr-7900000000-6b2807686cdd4cdeeccd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-a3165501f6fc521f56e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,6Z)-2,6-Nonadien-1-Yl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-995316cfd01233c46244	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017291

KNApSAcK ID

Not Available

Chemspider ID

30777231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124355621

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1047861

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 (2E,6Z)-2,6-Nonadien-1-Yl acetate (HMDB0038079)

MOL for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

3D MOL for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

3D SDF for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

3D-SDF for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

PDB for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

3D PDB for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

SMILES for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

INCHI for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

Structure for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

3D Structure for HMDB0038079 ((2E,6Z)-2,6-Nonadien-1-Yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra