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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:41 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041082

Secondary Accession Numbers

HMDB41082

Metabolite Identification

Common Name

(5Z,8Z)-1,5,8-Heptadecatriene

Description

(5Z,8Z)-1,5,8-Heptadecatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds (5Z,8Z)-1,5,8-Heptadecatriene has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (5Z,8Z)-1,5,8-heptadecatriene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (5Z,8Z)-1,5,8-Heptadecatriene.

Structure

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

HMDB0041082
     RDKit          3D
(5Z,8Z)-1,5,8-Heptadecatriene
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.8879   -0.6236   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -0.0653   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    1.1419   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.0739   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.1285   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.7070    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.6531    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -1.5263    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.1955    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0628    2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.3158    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4073    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.1096    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.2407    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.0326   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    0.9130   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    0.5308   -2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -1.5035   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -0.2049   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.4783   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.0087   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    1.4528   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1145   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    1.0415   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.1135   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.7500    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.4690    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.6738    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.7013    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.0247    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.3313    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.7771    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.0510    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.4643    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.3100    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    1.4150    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.9074    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.8098    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.5263    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    1.2221    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.0738   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.0194   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    1.9501   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.7712   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.5842   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.9981   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    0.9145   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 02241210552D          

 17 16  0  0  0  0            999 V2000
   -5.7193   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041082

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\C\C=C\CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+

> <INCHI_KEY>
MYHCPULNJBZGRM-HFPDKQRBSA-N

> <FORMULA>
C17H30

> <MOLECULAR_WEIGHT>
234.4201

> <EXACT_MASS>
234.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76452468817956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E)-heptadeca-1,5,8-triene

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.993561908

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.2965

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E)-heptadeca-1,5,8-triene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041082
     RDKit          3D
(5Z,8Z)-1,5,8-Heptadecatriene
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.8879   -0.6236   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -0.0653   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    1.1419   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.0739   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.1285   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.7070    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.6531    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -1.5263    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.1955    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0628    2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.3158    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4073    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.1096    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.2407    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.0326   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    0.9130   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    0.5308   -2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -1.5035   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -0.2049   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.4783   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.0087   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    1.4528   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1145   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    1.0415   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.1135   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.7500    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.4690    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.6738    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.7013    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.0247    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.3313    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.7771    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.0510    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.4643    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.3100    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    1.4150    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.9074    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.8098    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.5263    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    1.2221    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.0738   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.0194   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    1.9501   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.7712   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.5842   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.9981   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    0.9145   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.676  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.341   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.007  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.672   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.338  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.669  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.004   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.338  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672   0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.342   0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.676  -0.384   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0041082
HETATM    1  C1  UNL     1       6.888  -0.624  -1.749  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.866  -0.065  -2.350  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.213   1.142  -1.812  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.752   1.074  -1.614  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.180   0.128  -0.678  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.804  -0.707   0.090  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.128  -1.653   1.029  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.654  -1.526   0.981  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.951  -1.196   2.060  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.548  -1.063   2.027  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.983   0.316   2.404  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.493   0.407   2.361  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.060   0.110   0.991  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.570   0.241   1.099  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.247  -0.033  -0.203  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.810   0.913  -1.293  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.570   0.531  -2.567  1.00  0.00           C  
HETATM   18  H1  UNL     1       7.346  -1.504  -2.163  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.274  -0.205  -0.837  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.465  -0.478  -3.273  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.403   2.009  -2.522  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.670   1.453  -0.834  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.445   2.115  -1.244  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.223   1.041  -2.623  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.082   0.113  -0.607  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.874  -0.750   0.098  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.485  -1.469   2.046  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.455  -2.674   0.736  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.103  -1.701   0.057  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.510  -1.025   2.970  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.894  -1.331   1.008  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.982  -1.777   2.758  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.513   1.051   1.752  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.706   0.464   3.482  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.961  -0.310   3.063  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.846   1.415   2.687  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.849  -0.907   0.654  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.613   0.810   0.285  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.901  -0.526   1.829  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.845   1.222   1.517  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.016  -1.074  -0.513  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.342   0.019  -0.036  1.00  0.00           H  
HETATM   43  H26 UNL     1      -5.061   1.950  -1.070  1.00  0.00           H  
HETATM   44  H27 UNL     1      -3.742   0.771  -1.497  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.556  -0.584  -2.664  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.047   0.998  -3.407  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.615   0.914  -2.427  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    6   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45   46   47
END

HMDB0041082
     RDKit          3D
(5Z,8Z)-1,5,8-Heptadecatriene
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.8879   -0.6236   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -0.0653   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    1.1419   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.0739   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.1285   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.7070    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.6531    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -1.5263    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.1955    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0628    2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.3158    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4073    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.1096    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.2407    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.0326   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    0.9130   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    0.5308   -2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -1.5035   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -0.2049   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.4783   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.0087   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    1.4528   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1145   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    1.0415   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.1135   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.7500    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.4690    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.6738    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.7013    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.0247    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.3313    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.7771    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.0510    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.4643    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.3100    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    1.4150    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.9074    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.8098    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.5263    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    1.2221    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.0738   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.0194   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    1.9501   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.7712   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.5842   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.9981   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    0.9145   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₀

Average Molecular Weight

234.4201

Monoisotopic Molecular Weight

234.23475096

IUPAC Name

(5E,8E)-heptadeca-1,5,8-triene

Traditional Name

(5E,8E)-heptadeca-1,5,8-triene

CAS Registry Number

145297-96-7

SMILES

CCCCCCCC\C=C\C\C=C\CCC=C

InChI Identifier

InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+

InChI Key

MYHCPULNJBZGRM-HFPDKQRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatrienes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatriene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041082)
Cell membrane (HMDB: HMDB0041082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041082)

Source

Exogenous

Exogenous (HMDB: HMDB0041082)

Food

Food (HMDB: HMDB0041082)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0041082)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041082)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.9e-05 g/L	ALOGPS
logP	7.23	ALOGPS
logP	6.99	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	82.3 m³·mol⁻¹	ChemAxon
Polarizability	32.76 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]+	164.661	31661259
DarkChem	[M-H]-	164.832	31661259
DeepCCS	[M+H]+	165.749	30932474
DeepCCS	[M-H]-	162.825	30932474
DeepCCS	[M-2H]-	198.7	30932474
DeepCCS	[M+Na]+	174.513	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.5	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	169.1	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.58 minutes	32390414
Predicted by Siyang on May 30, 2022	27.3667 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3143.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	861.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	331.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	619.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	667.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1211.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	942.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2516.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	808.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2067.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	939.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	650.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	745.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	736.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5Z,8Z)-1,5,8-Heptadecatriene	CCCCCCCC\C=C\C\C=C\CCC=C	1816.8	Standard polar	33892256
(5Z,8Z)-1,5,8-Heptadecatriene	CCCCCCCC\C=C\C\C=C\CCC=C	1653.2	Standard non polar	33892256
(5Z,8Z)-1,5,8-Heptadecatriene	CCCCCCCC\C=C\C\C=C\CCC=C	1643.1	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 - (5Z,8Z)-1,5,8-Heptadecatriene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4s-9600000000-bd50c70c4da5e4124c0a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 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 - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Positive-QTOF	splash10-000i-0090000000-c3a9ef51bcd447603b5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Positive-QTOF	splash10-000i-9770000000-35876b22369956027daf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Positive-QTOF	splash10-0006-9400000000-dab44a6148b8e54e9679	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Negative-QTOF	splash10-001i-0090000000-8619dfe1d16ffe8ae768	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Negative-QTOF	splash10-001i-0090000000-8fb6052b9464db1e3377	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Negative-QTOF	splash10-00o3-4930000000-82b3a62d894cb62edabd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Negative-QTOF	splash10-001i-0090000000-1e57a98cc7f3d8408756	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Negative-QTOF	splash10-001i-0090000000-0b2033b64ed6c76beee8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Negative-QTOF	splash10-007o-5930000000-033c5827fe8fe2c63a63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Positive-QTOF	splash10-000i-3390000000-1e6efa6fcf36b8ff303f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Positive-QTOF	splash10-0api-9310000000-3ab539b58cfbfb9f0972	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Positive-QTOF	splash10-0a5c-9100000000-4ff853cf4fea2bdda473	2021-09-25	Wishart 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

FDB020958

KNApSAcK ID

Not Available

Chemspider ID

30777532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101631554

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (5Z,8Z)-1,5,8-Heptadecatriene (HMDB0041082)

MOL for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

3D MOL for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

3D SDF for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

3D-SDF for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

PDB for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

3D PDB for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

SMILES for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

INCHI for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

Structure for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

3D Structure for HMDB0041082 ((5Z,8Z)-1,5,8-Heptadecatriene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra