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Showing metabocard for (3E,6Z)-Nonadien-1-yl acetate (HMDB0038068)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:21:14 UTC
Update Date2023-02-21 17:26:20 UTC
HMDB IDHMDB0038068
Secondary Accession Numbers
  • HMDB38068
Metabolite Identification
Common Name(3E,6Z)-Nonadien-1-yl acetate
Description(3E,6Z)-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 (3E,6Z)-Nonadien-1-yl acetate.
Structure
Data?1677000380
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)


  Mrv0541 05061310122D          

 13 12  0  0  0  0            999 V2000
   -3.2704    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

HMDB0038068
     RDKit          3D
(3E,6Z)-Nonadien-1-yl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.5216    0.2937    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    0.3431   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -0.1281   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.6646   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.9582   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.1561   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.8156   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.0941   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -0.4259    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.1641    1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.0943    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.5833    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.8788   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    0.8117    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    0.9744    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -0.6955    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    1.4026   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.2419   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0007   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -0.9575   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.0574   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.7784    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.9114   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.9101   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.4354   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.9904   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.5304    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.0046    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.3072    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    1.6896    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    0.2690   -0.0043 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  2  0
  7  8  1  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
  7 24  1  0
  8 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
Download

3D SDF for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)


  Mrv0541 05061310122D          

 13 12  0  0  0  0            999 V2000
   -3.2704    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038068

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C\CCOC(C)=O

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

> <INCHI_KEY>
CMNKZQXSZSHGNF-KXKKYDSASA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.953323262632953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,6Z)-nona-3,6-dien-1-yl acetate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.7454473679999993

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944855672418385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.524600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6Z)-nona-3,6-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

HMDB0038068
     RDKit          3D
(3E,6Z)-Nonadien-1-yl acetate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.5216    0.2937    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    0.3431   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -0.1281   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.6646   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.9582   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.1561   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.8156   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.0941   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -0.4259    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.1641    1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.0943    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.5833    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.8788   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    0.8117    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    0.9744    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -0.6955    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    1.4026   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.2419   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0007   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -0.9575   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.0574   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.7784    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.9114   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.9101   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.4354   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.9904   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.5304    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.0046    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.3072    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    1.6896    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    0.2690   -0.0043 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  2  0
  7  8  1  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
  7 24  1  0
  8 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
Download

PDB for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

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      -6.105   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.438  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -0.564   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       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.564  -0.564   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
Download

3D PDB for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

COMPND    HMDB0038068
HETATM    1  C1  UNL     1      -4.522   0.294   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.672   0.343  -0.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.699  -0.128  -1.705  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.553  -0.665  -1.477  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.894  -0.958  -0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.607  -0.156  -0.225  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.529  -0.816  -0.134  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.857  -0.094  -0.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.533  -0.426   1.161  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.790   0.164   1.329  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.835  -0.094   0.460  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.132   0.583   0.724  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.643  -0.879  -0.499  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.446   0.812   1.194  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.718   0.974   1.028  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.561  -0.695   1.157  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.044   1.403  -1.088  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.647  -0.242  -0.984  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.005   0.001  -2.823  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.957  -0.958  -2.395  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.536  -2.057  -0.206  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.385  -0.778   0.724  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.602   0.911  -0.309  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.528  -1.910  -0.049  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.426  -0.435  -1.031  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.662   0.990  -0.163  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.572  -1.530   1.333  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.871  -0.005   1.966  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.532   0.307   1.736  1.00  0.00           H  
HETATM   30  H17 UNL     1       6.037   1.690   0.706  1.00  0.00           H  
HETATM   31  H18 UNL     1       6.902   0.269  -0.004  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    7   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   29   30   31
END
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SMILES for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

CC\C=C/C\C=C\CCOC(C)=O
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INCHI for HMDB0038068 ((3E,6Z)-Nonadien-1-yl acetate)

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
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Synonyms
ValueSource
(3E,6Z)-Nonadien-1-yl acetic acidGenerator
FEMA 3953HMDB
(3E,6Z)-Nona-3,6-dien-1-yl acetic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name(3E,6Z)-nona-3,6-dien-1-yl acetate
Traditional Name(3E,6Z)-nona-3,6-dien-1-yl acetate
CAS Registry Number211323-05-6
SMILES
CC\C=C/C\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
InChI KeyCMNKZQXSZSHGNF-KXKKYDSASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility26.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.490 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.047 g/LALOGPS
logP3.61ALOGPS
logP2.75ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.52 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.63931661259
DarkChem[M-H]-144.34931661259
DeepCCS[M+H]+146.34130932474
DeepCCS[M-H]-142.61330932474
DeepCCS[M-2H]-179.74530932474
DeepCCS[M+Na]+155.28630932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+148.832859911
AllCCS[M+Na]+149.932859911
AllCCS[M-H]-147.332859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-150.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3E,6Z)-Nonadien-1-yl acetateCC\C=C/C\C=C\CCOC(C)=O1756.4Standard polar33892256
(3E,6Z)-Nonadien-1-yl acetateCC\C=C/C\C=C\CCOC(C)=O1289.3Standard non polar33892256
(3E,6Z)-Nonadien-1-yl acetateCC\C=C/C\C=C\CCOC(C)=O1330.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-39b0dae8e10d4290e3162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 10V, Positive-QTOFsplash10-001i-1900000000-23d117aed6aceffc1aeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 20V, Positive-QTOFsplash10-00di-6900000000-2c3706f4ec19aa7362032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 40V, Positive-QTOFsplash10-0f6x-9000000000-449f625858624b10a2d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 10V, Negative-QTOFsplash10-001i-3900000000-52b85e130429970695ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-c9c2452d217a305333892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-f289d7b3477217acd8fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 10V, Positive-QTOFsplash10-014l-9200000000-d9c9a63e124cdc940ef82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 20V, Positive-QTOFsplash10-014i-9000000000-aafc9dc894ecec419cb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 40V, Positive-QTOFsplash10-0159-9000000000-789bc7832e2bb60c011e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 10V, Negative-QTOFsplash10-0ab9-7900000000-55407a711a6396ab5ac02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,6Z)-Nonadien-1-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-55165334a2dd3bd37e662021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017280
KNApSAcK IDNot Available
Chemspider ID30777230
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587638
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1383271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.