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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:14 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041333

Secondary Accession Numbers

HMDB41333

Metabolite Identification

Common Name

(all-Z)-8,11,14-Heptadecatrienal

Description

(all-Z)-8,11,14-Heptadecatrienal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Based on a literature review a small amount of articles have been published on (all-Z)-8,11,14-Heptadecatrienal.

Structure

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

HMDB0041333
     RDKit          3D
(all-Z)-8,11,14-Heptadecatrienal
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.6296    1.0232    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.4822   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    0.5688   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.4758   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.3893   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2152   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.7538    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.6297    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.6145    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5002    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.5946    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.7512    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.7003    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.2063   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    0.1124   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -0.7081   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -0.3354    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6566    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    2.0757    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245    0.4212    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.0368    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    0.9830   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5707   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.5462   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.4477   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.6713   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.7932   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.2965   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.4411    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.9596    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.3364    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.5544    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -1.4317    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.3105    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.0875   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    1.1306    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.4404   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.0379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    1.7076    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.7849   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -0.8415   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.1871   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    1.1691   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8782   -0.6704   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -1.8198   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7573   -1.0601    1.6651 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
M  END


  Mrv1652309042000392D          

 18 17  0  0  0  0            999 V2000
    4.5226    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    3.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C\C=C/C\C=C\CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+

> <INCHI_KEY>
NIPNNUONNZABRE-BXPSWRNBSA-N

> <FORMULA>
C17H28O

> <MOLECULAR_WEIGHT>
248.4036

> <EXACT_MASS>
248.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54292024504278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,11Z,14E)-heptadeca-8,11,14-trienal

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.4567702203333335

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785380090596878

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599963006

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
84.109

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11Z,14E)-heptadeca-8,11,14-trienal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041333
     RDKit          3D
(all-Z)-8,11,14-Heptadecatrienal
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.6296    1.0232    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.4822   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    0.5688   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.4758   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.3893   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2152   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.7538    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.6297    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.6145    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5002    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.5946    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.7512    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.7003    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.2063   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    0.1124   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -0.7081   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -0.3354    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6566    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    2.0757    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245    0.4212    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.0368    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    0.9830   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5707   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.5462   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.4477   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.6713   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.7932   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.2965   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.4411    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.9596    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.3364    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.5544    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -1.4317    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.3105    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.0875   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    1.1306    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.4404   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.0379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    1.7076    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.7849   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -0.8415   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.1871   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    1.1691   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8782   -0.6704   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -1.8198   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7573   -1.0601    1.6651 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       8.442   9.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.946   7.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.459   7.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.963   5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.475   5.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.979   4.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.971   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.459   3.371   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.450   2.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.434  -0.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.946  -0.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   0.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.467   0.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.995   2.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0041333
HETATM    1  C1  UNL     1       7.630   1.023   0.559  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.270   0.482  -0.807  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.789   0.569  -0.950  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.020  -0.476  -1.152  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.515  -0.389  -1.296  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.973  -1.215  -0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.189  -0.754   0.726  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.724   0.630   0.836  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.214   0.615   0.754  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.460  -0.500   0.584  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.949  -0.595   0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.561   0.751   0.660  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.090   0.700   0.576  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.531   0.206  -0.731  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.949   0.112  -1.083  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.877  -0.708  -0.299  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.167  -0.335   1.074  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.845   0.657   1.640  1.00  0.00           O  
HETATM   19  H1  UNL     1       7.938   2.076   0.409  1.00  0.00           H  
HETATM   20  H2  UNL     1       8.424   0.421   1.045  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.721   1.037   1.191  1.00  0.00           H  
HETATM   22  H4  UNL     1       7.821   0.983  -1.624  1.00  0.00           H  
HETATM   23  H5  UNL     1       7.624  -0.571  -0.813  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.329   1.546  -0.884  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.461  -1.448  -1.220  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.258   0.671  -1.269  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.212  -0.793  -2.292  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.227  -2.296  -0.137  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.829  -1.441   1.528  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.931   0.960   1.903  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.150   1.336   0.129  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.345   1.554   0.836  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.128  -1.432   0.497  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.261  -1.310   1.283  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.149  -1.088  -0.477  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.323   1.131   1.665  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.207   1.440  -0.121  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.359   0.038   1.438  1.00  0.00           H  
HETATM   39  H21 UNL     1      -4.458   1.708   0.790  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.986   0.785  -1.551  1.00  0.00           H  
HETATM   41  H23 UNL     1      -4.098  -0.841  -0.881  1.00  0.00           H  
HETATM   42  H24 UNL     1      -6.092  -0.187  -2.173  1.00  0.00           H  
HETATM   43  H25 UNL     1      -6.395   1.169  -1.100  1.00  0.00           H  
HETATM   44  H26 UNL     1      -7.878  -0.670  -0.847  1.00  0.00           H  
HETATM   45  H27 UNL     1      -6.640  -1.820  -0.376  1.00  0.00           H  
HETATM   46  H28 UNL     1      -7.757  -1.060   1.665  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6   26   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   30   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   18   46
END

HMDB0041333
     RDKit          3D
(all-Z)-8,11,14-Heptadecatrienal
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.6296    1.0232    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.4822   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    0.5688   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.4758   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.3893   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2152   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.7538    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.6297    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.6145    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5002    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.5946    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.7512    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.7003    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.2063   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    0.1124   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -0.7081   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -0.3354    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6566    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    2.0757    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245    0.4212    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.0368    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    0.9830   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5707   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.5462   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.4477   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.6713   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.7932   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.2965   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.4411    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.9596    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.3364    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.5544    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -1.4317    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.3105    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.0875   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    1.1306    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.4404   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.0379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    1.7076    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.7849   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -0.8415   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -0.1871   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    1.1691   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8782   -0.6704   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -1.8198   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7573   -1.0601    1.6651 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(8Z,11Z,14Z)-8,11,14-Heptadecatrienal	HMDB
Chokegard	HMDB
Heptadecatrienal	HMDB

Chemical Formula

C₁₇H₂₈O

Average Molecular Weight

248.4036

Monoisotopic Molecular Weight

248.214015518

IUPAC Name

(8E,11Z,14E)-heptadeca-8,11,14-trienal

Traditional Name

(8E,11Z,14E)-heptadeca-8,11,14-trienal

CAS Registry Number

56797-44-5

SMILES

CC\C=C\C\C=C/C\C=C\CCCCCCC=O

InChI Identifier

InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+

InChI Key

NIPNNUONNZABRE-BXPSWRNBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041333)
Cell membrane (HMDB: HMDB0041333)

Biofluid or Excreta

Urine (HMDB: HMDB0041333)

Cellular substructure

Extracellular (HMDB: HMDB0041333)
Membrane (HMDB: HMDB0041333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041333)

Source

Endogenous

Endogenous (HMDB: HMDB0041333)

Plant

Plant (HMDB: HMDB0041333)
Poaceae (HMDB: HMDB0041333)

Animal

Animal (HMDB: HMDB0041333)

Exogenous

Food

Food (HMDB: HMDB0041333)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Tostada shell (FooDB: FOOD00992)
Taco shell (FooDB: FOOD00991)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041333)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041333)

Cellular process

Cell signaling (HMDB: HMDB0041333)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041333)

Metabolic pathway

alpha-Linolenic Acid Metabolism (PathBank: SMP0121229)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041333)

Nutrient

Nutrient (HMDB: HMDB0041333)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041333)

Emulsifier (HMDB: HMDB0041333)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	352.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.061 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.100 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.28	ALOGPS
logP	5.46	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	84.11 m³·mol⁻¹	ChemAxon
Polarizability	31.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.177	31661259
DarkChem	[M-H]-	168.087	31661259
DeepCCS	[M+H]+	164.876	30932474
DeepCCS	[M-H]-	162.518	30932474
DeepCCS	[M-2H]-	196.224	30932474
DeepCCS	[M+Na]+	171.339	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	164.1	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	173.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(all-Z)-8,11,14-Heptadecatrienal	CC\C=C\C\C=C/C\C=C\CCCCCCC=O	2432.0	Standard polar	33892256
(all-Z)-8,11,14-Heptadecatrienal	CC\C=C\C\C=C/C\C=C\CCCCCCC=O	1860.1	Standard non polar	33892256
(all-Z)-8,11,14-Heptadecatrienal	CC\C=C\C\C=C/C\C=C\CCCCCCC=O	1875.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(all-Z)-8,11,14-Heptadecatrienal,1TMS,isomer #1	CC/C=C/C/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C	2076.4	Semi standard non polar	33892256
(all-Z)-8,11,14-Heptadecatrienal,1TMS,isomer #1	CC/C=C/C/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C	1988.5	Standard non polar	33892256
(all-Z)-8,11,14-Heptadecatrienal,1TBDMS,isomer #1	CC/C=C/C/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C	2294.0	Semi standard non polar	33892256
(all-Z)-8,11,14-Heptadecatrienal,1TBDMS,isomer #1	CC/C=C/C/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C	2191.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6920000000-36ce012984b6daed2da7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 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 - (all-Z)-8,11,14-Heptadecatrienal 10V, Positive-QTOF	splash10-0002-1190000000-5f53b70f20471ae3bef4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 20V, Positive-QTOF	splash10-00ls-7960000000-7a54c1e65d6bba7af7af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 40V, Positive-QTOF	splash10-00ku-7910000000-84cb2d2cf1eb30627172	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 10V, Negative-QTOF	splash10-0002-0090000000-0a5400985042292ea0ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 20V, Negative-QTOF	splash10-0002-1090000000-3f941a3f7019b5bf9f6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 40V, Negative-QTOF	splash10-0006-9110000000-9c7bc9eca9d40a9d5991	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 10V, Negative-QTOF	splash10-0002-0090000000-1cd5462e3d6d0188b895	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 20V, Negative-QTOF	splash10-0002-0090000000-072769f5b205ab219ec4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 40V, Negative-QTOF	splash10-05tf-9800000000-5d2230a979d112ab0f55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 10V, Positive-QTOF	splash10-000t-8950000000-4648f71d5dcbc56f90f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 20V, Positive-QTOF	splash10-0apm-9300000000-29bb2221542b00f74597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-Z)-8,11,14-Heptadecatrienal 40V, Positive-QTOF	splash10-0563-9200000000-0948b5a704ecc0af5c81	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

FDB021256

KNApSAcK ID

Not Available

Chemspider ID

30777560

KEGG Compound ID

C16343

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753109

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1128611

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 (all-Z)-8,11,14-Heptadecatrienal (HMDB0041333)

MOL for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

3D MOL for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

3D SDF for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

3D-SDF for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

PDB for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

3D PDB for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

SMILES for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

INCHI for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

Structure for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

3D Structure for HMDB0041333 ((all-Z)-8,11,14-Heptadecatrienal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra