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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:23:39 UTC

Update Date

2021-09-23 22:23:40 UTC

HMDB ID

HMDB0302990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexadeca-7,10,13-trienoic acid

Description

Hexadeca-7,10,13-trienoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadeca-7,10,13-trienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadeca-7,10,13-trienoic acid can be found in spinach, which makes hexadeca-7,10,13-trienoic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302990
     RDKit          3D
Hexadeca-7,10,13-trienoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.2076    0.0630    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    0.5995    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -0.1823    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.9000    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.0595   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.5667   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.4049   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.9380   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4730   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.0231   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.2687   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.7654   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.0158   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.1515    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -0.6392    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.1385    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688   -0.5850    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.8383    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    0.2508    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285    0.6482    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.0104    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.5254   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    1.6929    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.1092    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.4520    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.1385   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.4602   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.4625   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4239   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6303   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.0864   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.1769   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    2.1006   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.8033   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.3403    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.8099   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    1.8273   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -1.0961   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    0.2164   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0889    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.2191    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.3544    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.7144    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    1.2460    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  2  0
 16 18  1  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
 18 44  1  0
M  END


  Mrv1533004201502532D          

 18 17  0  0  0  0            999 V2000
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302990

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)

> <INCHI_KEY>
KBGYPXOSNDMZRV-UHFFFAOYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.535760455652582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadeca-7,10,13-trienoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.170817807666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
80.43339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,10,13-hexadecatrienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302990
     RDKit          3D
Hexadeca-7,10,13-trienoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.2076    0.0630    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    0.5995    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -0.1823    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.9000    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.0595   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.5667   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.4049   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.9380   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4730   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.0231   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.2687   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.7654   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.0158   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.1515    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -0.6392    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.1385    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688   -0.5850    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.8383    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    0.2508    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285    0.6482    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.0104    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.5254   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    1.6929    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.1092    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.4520    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.1385   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.4602   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.4625   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4239   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6303   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.0864   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.1769   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    2.1006   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.8033   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.3403    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.8099   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    1.8273   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -1.0961   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    0.2164   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0889    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.2191    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.3544    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.7144    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    1.2460    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  2  0
 16 18  1  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
 18 44  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.048   9.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.955   1.127   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0302990
HETATM    1  C1  UNL     1       7.208   0.063   0.979  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.855   0.599   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.802  -0.182   1.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.930  -0.900   0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.834  -1.060  -0.949  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.457  -0.567  -1.338  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.630  -1.405  -1.928  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.254  -0.938  -2.327  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.106   0.473  -1.943  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.749   1.023  -1.135  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.789   0.269  -0.413  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.142   0.765  -0.803  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.209  -0.016  -0.101  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.096   0.152   1.382  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.187  -0.639   2.125  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.509  -0.138   1.685  1.00  0.00           C  
HETATM   17  O1  UNL     1      -7.069  -0.585   0.640  1.00  0.00           O  
HETATM   18  O2  UNL     1      -7.198   0.838   2.391  1.00  0.00           O  
HETATM   19  H1  UNL     1       7.971   0.251   0.188  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.429   0.648   1.898  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.054  -1.010   1.181  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.886   0.525  -0.616  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.784   1.693   0.715  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.812  -0.109   2.252  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.177  -1.452   1.098  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.912  -2.138  -1.256  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.530  -0.460  -1.553  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.246   0.462  -1.098  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.948  -2.424  -2.122  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.446  -1.630  -1.862  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.119  -1.086  -3.434  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.837   1.177  -2.417  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.738   2.101  -0.946  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.682  -0.803  -0.634  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.632   0.340   0.696  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.289   0.810  -1.902  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.246   1.827  -0.418  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.021  -1.096  -0.357  1.00  0.00           H  
HETATM   39  H21 UNL     1      -5.227   0.216  -0.481  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.112  -0.089   1.807  1.00  0.00           H  
HETATM   41  H23 UNL     1      -4.287   1.219   1.698  1.00  0.00           H  
HETATM   42  H24 UNL     1      -5.044  -0.354   3.195  1.00  0.00           H  
HETATM   43  H25 UNL     1      -5.059  -1.714   1.949  1.00  0.00           H  
HETATM   44  H26 UNL     1      -8.047   1.246   2.035  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   17   18
CONECT   18   44
END

HMDB0302990
     RDKit          3D
Hexadeca-7,10,13-trienoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.2076    0.0630    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    0.5995    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -0.1823    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.9000    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.0595   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.5667   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.4049   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.9380   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4730   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.0231   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.2687   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.7654   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.0158   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.1515    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -0.6392    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.1385    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688   -0.5850    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.8383    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    0.2508    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285    0.6482    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.0104    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.5254   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    1.6929    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.1092    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.4520    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.1385   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.4602   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.4625   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4239   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6303   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.0864   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.1769   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    2.1006   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.8033   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.3403    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.8099   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    1.8273   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -1.0961   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    0.2164   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0889    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.2191    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.3544    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.7144    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    1.2460    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  2  0
 16 18  1  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
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexadeca-7,10,13-trienoate	Generator

Chemical Formula

C₁₆H₂₆O₂

Average Molecular Weight

250.382

Monoisotopic Molecular Weight

250.193280077

IUPAC Name

hexadeca-7,10,13-trienoic acid

Traditional Name

7,10,13-hexadecatrienoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)

InChI Key

KBGYPXOSNDMZRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

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
logP	5.8	ALOGPS
logP	5.17	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.43 m³·mol⁻¹	ChemAxon
Polarizability	30.54 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
AllCCS	[M+H]+	166.283	32859911
AllCCS	[M+H-H2O]+	162.912	32859911
AllCCS	[M+Na]+	170.311	32859911
AllCCS	[M+NH4]+	169.411	32859911
AllCCS	[M-H]-	168.217	32859911
AllCCS	[M+Na-2H]-	169.466	32859911
AllCCS	[M+HCOO]-	170.975	32859911
DeepCCS	[M+H]+	162.473	30932474
DeepCCS	[M-H]-	158.509	30932474
DeepCCS	[M-2H]-	196.109	30932474
DeepCCS	[M+Na]+	171.772	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadeca-7,10,13-trienoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	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 - Hexadeca-7,10,13-trienoic acid 10V, Positive-QTOF	splash10-0ue9-0190000000-1dc15625b8a73fa57b67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 20V, Positive-QTOF	splash10-0a4l-5970000000-cf6c89f059dd36e2fc94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 40V, Positive-QTOF	splash10-0a4v-9800000000-c799545d25d1b6d3fe68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 10V, Negative-QTOF	splash10-0002-0090000000-e8fd78906fcf319bbbbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 20V, Negative-QTOF	splash10-052b-1090000000-435fb5262f64a6d8bc0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 40V, Negative-QTOF	splash10-0a4i-9220000000-ff40347f03642a7af9ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 10V, Positive-QTOF	splash10-0f89-6980000000-36a19396dd883168d5b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 20V, Positive-QTOF	splash10-05o3-9300000000-3f8fb7ea7e2c79b7813b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 40V, Positive-QTOF	splash10-05po-9100000000-3a2096f705e7d1d6d503	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 10V, Negative-QTOF	splash10-0002-0090000000-a94ed7379fe9955d815b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 20V, Negative-QTOF	splash10-000t-1090000000-85812f165b046911626e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadeca-7,10,13-trienoic acid 40V, Negative-QTOF	splash10-05tf-9500000000-836b4b39e0361a5d5c17	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007163

KNApSAcK ID

Not Available

Chemspider ID

21237805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2826712

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

Not Available

Showing metabocard for Hexadeca-7,10,13-trienoic acid (HMDB0302990)

MOL for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

3D MOL for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

3D SDF for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

3D-SDF for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

PDB for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

3D PDB for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

SMILES for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

INCHI for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

Structure for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

3D Structure for HMDB0302990 (Hexadeca-7,10,13-trienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra