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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:51:25 UTC

Update Date

2021-09-23 19:51:26 UTC

HMDB ID

HMDB0302697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetradecenoic acid

Description

Tetradecenoic acid, also known as 14:1, n-12 or 2-tetradecensaeure, 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. Tetradecenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tetradecenoic acid can be found in black walnut, carrot, and wild carrot, which makes tetradecenoic acid a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302697
     RDKit          3D
Tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.8889    2.3114    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.9447   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    0.1100    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.2518    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.2918   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.6685   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3741    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.8415    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.9437    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4072    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -0.5337    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.2373   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.2294   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    1.7912   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    2.7951   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    1.3551    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    2.2141    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.8616    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    2.8939   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.4401   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.9865   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -0.0137    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.6424    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.7272   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.8872    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.3631   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.8457   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.9025   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.4205   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4238    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -2.4456    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5068    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.1679    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.3689   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.9964    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.9244    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.6863    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.6610    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3190    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.0872   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    1.6851   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    2.0123    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
M  END

  Mrv1533007131513432D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  4  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302697

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)

> <INCHI_KEY>
IBYFOBGPNPINBU-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.05891181935192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradec-2-enoic acid

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.365268937333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.97489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tetradecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302697
     RDKit          3D
Tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.8889    2.3114    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.9447   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    0.1100    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.2518    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.2918   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.6685   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3741    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.8415    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.9437    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4072    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -0.5337    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.2373   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.2294   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    1.7912   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    2.7951   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    1.3551    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    2.2141    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.8616    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    2.8939   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.4401   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.9865   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -0.0137    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.6424    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.7272   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.8872    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.3631   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.8457   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.9025   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.4205   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4238    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -2.4456    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5068    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.1679    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.3689   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.9964    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.9244    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.6863    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.6610    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3190    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.0872   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    1.6851   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    2.0123    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.910   7.645   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.244   5.335   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0302697
HETATM    1  C1  UNL     1      -4.889   2.311   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.462   0.945  -0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.993   0.110   0.834  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.562  -1.252   0.406  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.438  -1.292  -0.568  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.162  -0.669  -0.103  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.677  -1.374   1.127  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.598  -0.841   1.696  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.737  -0.944   0.685  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.019  -0.407   1.268  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.134  -0.534   0.268  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.813   0.237  -0.936  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.506   1.229  -1.383  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.688   1.791  -0.847  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.230   2.795  -1.466  1.00  0.00           O  
HETATM   16  O2  UNL     1       6.312   1.355   0.286  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.760   2.214   0.800  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.057   2.862   0.616  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.237   2.894  -0.752  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.389   0.440  -0.730  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.725   0.987  -1.152  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.890  -0.014   1.485  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.245   0.642   1.452  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.445  -1.727  -0.103  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.371  -1.887   1.295  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.223  -2.363  -0.786  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.737  -0.846  -1.540  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.402  -0.902  -0.909  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.182   0.420  -0.024  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.475  -1.424   1.873  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.470  -2.446   0.834  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.887  -1.507   2.537  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.515   0.168   2.097  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.431  -0.369  -0.219  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.907  -1.996   0.404  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.276  -0.924   2.207  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.850   0.686   1.488  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.130  -1.661   0.006  1.00  0.00           H  
HETATM   39  H23 UNL     1       5.109  -0.319   0.702  1.00  0.00           H  
HETATM   40  H24 UNL     1       2.886  -0.087  -1.509  1.00  0.00           H  
HETATM   41  H25 UNL     1       4.087   1.685  -2.326  1.00  0.00           H  
HETATM   42  H26 UNL     1       6.675   2.012   0.952  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   16
CONECT   16   42
END

HMDB0302697
     RDKit          3D
Tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.8889    2.3114    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.9447   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    0.1100    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.2518    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.2918   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.6685   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3741    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.8415    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.9437    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4072    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -0.5337    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.2373   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.2294   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    1.7912   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    2.7951   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    1.3551    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    2.2141    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.8616    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    2.8939   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.4401   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.9865   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -0.0137    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.6424    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.7272   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.8872    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.3631   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.8457   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.9025   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.4205   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4238    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -2.4456    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5068    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.1679    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.3689   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.9964    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.9244    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.6863    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.6610    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3190    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.0872   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    1.6851   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    2.0123    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14:1, N-12	ChEBI
2-Tetradecensaeure	ChEBI
Acide 2-tetradecenoique	ChEBI
Acido 2-tetradecanoico	ChEBI
C14:1, N-12	ChEBI
Omega12-myristoleic acid	ChEBI
Tetradec-2-ensaeure	ChEBI
Omega12-myristoleate	Generator
2-Tetradecenoate	Generator
2-Tetradecenoic acid, (e)-isomer	MeSH
Tetradecenoate	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

tetradec-2-enoic acid

Traditional Name

2-tetradecenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC=CC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)

InChI Key

IBYFOBGPNPINBU-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

alpha,beta-unsaturated monocarboxylic acid (CHEBI:61366 )
tetradecenoic acid (CHEBI:61366 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302697)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Nut

Black walnut (FooDB: FOOD00093)

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	6.17	ALOGPS
logP	5.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.03	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	68.97 m³·mol⁻¹	ChemAxon
Polarizability	29.06 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]+	160.343	32859911
AllCCS	[M+H-H2O]+	156.878	32859911
AllCCS	[M+Na]+	164.486	32859911
AllCCS	[M+NH4]+	163.56	32859911
AllCCS	[M-H]-	162.423	32859911
AllCCS	[M+Na-2H]-	163.638	32859911
AllCCS	[M+HCOO]-	165.097	32859911
DeepCCS	[M+H]+	155.931	30932474
DeepCCS	[M-H]-	151.907	30932474
DeepCCS	[M-2H]-	189.251	30932474
DeepCCS	[M+Na]+	164.989	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 10V, Positive-QTOF	splash10-056r-0390000000-8648e931777c9a5c5dcf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 20V, Positive-QTOF	splash10-067i-4920000000-dfcd6f40c74f0a3f3394	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 40V, Positive-QTOF	splash10-052f-9400000000-58f5bf2295db48d81eb2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 10V, Negative-QTOF	splash10-004i-0190000000-3b8875fdd5df7ef23b0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 20V, Negative-QTOF	splash10-0059-1590000000-5c4ed7bac134834ca7ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 40V, Negative-QTOF	splash10-054o-9510000000-3a4c6af1ba3e9176494a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 10V, Positive-QTOF	splash10-053s-9310000000-7771c4f27382737df69f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 20V, Positive-QTOF	splash10-0apj-9100000000-9b593eda971ef5e331d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 40V, Positive-QTOF	splash10-05nf-9000000000-fdfcdfc5312f7d8dbf3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 10V, Negative-QTOF	splash10-004i-0190000000-24bf27cf445fed874023	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 20V, Negative-QTOF	splash10-056r-0190000000-b277e987d422e174b5f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecenoic acid 40V, Negative-QTOF	splash10-0006-9510000000-26689ffe91d993c43c6f	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

FDB005847

KNApSAcK ID

Not Available

Chemspider ID

21230192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162384

PDB ID

Not Available

ChEBI ID

61366

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 Tetradecenoic acid (HMDB0302697)

MOL for HMDB0302697 (Tetradecenoic acid)

3D MOL for HMDB0302697 (Tetradecenoic acid)

3D SDF for HMDB0302697 (Tetradecenoic acid)

3D-SDF for HMDB0302697 (Tetradecenoic acid)

PDB for HMDB0302697 (Tetradecenoic acid)

3D PDB for HMDB0302697 (Tetradecenoic acid)

SMILES for HMDB0302697 (Tetradecenoic acid)

INCHI for HMDB0302697 (Tetradecenoic acid)

Structure for HMDB0302697 (Tetradecenoic acid)

3D Structure for HMDB0302697 (Tetradecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra