MiMeDB: Showing metabocard for trans-Tetra-dec-2-enoic acid (MMDBc0047816)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:44:06 UTC

Update Date

2024-04-30 20:30:47 UTC

Metabolite ID

MMDBc0047816

Metabolite Identification

Common Name

trans-Tetra-dec-2-enoic acid

Description

In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. trans-tetra-dec-2-enoic acid is an intermediate in fatty acid biosynthesis. Specifically, trans-tetra-dec-2-enoic acid converted from (R)-3-Hydroxy-tetradecanoic acid via two enzymes; fatty-acid Synthase and 3- Hydroxypalmitoyl- [acyl-carrier-protein] dehydratase (EC: 2.3.1.85 and EC: 4.2.1.61).

Structure

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

HMDB0010732
     RDKit          3D
trans-Tetra-dec-2-enoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.7058    0.2710    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.4253    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.5554    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.4688    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -1.4703   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.4725   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.1298   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.1421   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.4988    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.5063   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.8099   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.6014   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.2804    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    1.1044    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    1.7903    0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.1815   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.4542    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293   -0.7960    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029    0.9448    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    1.4466    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.2169    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2990   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.5843    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.5641    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.7024    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1923   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.4929   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.2484   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.7707    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.6394   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.1752   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.9744   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.8247   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5606    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1147    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.7523    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -1.2948   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.0385   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6064    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.1372   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    2.0156    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -0.7821   -0.3573 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  0
 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


  Mrv0541 02241201182D          

 16 15  0  0  0  0            999 V2000
    9.3403   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9127   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6272   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -6.7547    0.0000 C   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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 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
M  END
> <DATABASE_ID>
MMDBc0047816

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC\C=C\C(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)/b13-12+

> <INCHI_KEY>
IBYFOBGPNPINBU-OUKQBFOZSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.47028023167445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-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>
trans-2-tetradecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010732
     RDKit          3D
trans-Tetra-dec-2-enoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.7058    0.2710    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.4253    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.5554    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.4688    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -1.4703   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.4725   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.1298   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.1421   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.4988    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.5063   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.8099   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.6014   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.2804    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    1.1044    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    1.7903    0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.1815   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.4542    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293   -0.7960    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029    0.9448    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    1.4466    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.2169    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2990   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.5843    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.5641    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.7024    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1923   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.4929   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.2484   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.7707    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.6394   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.1752   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.9744   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.8247   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5606    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1147    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.7523    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -1.2948   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.0385   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6064    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.1372   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    2.0156    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -0.7821   -0.3573 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  0
 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                                 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      17.435 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.769 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.103 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.436 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.770 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.104 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.437 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.771 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.105 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.438 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.105 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.102 -12.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.768 -11.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.434 -12.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.100 -11.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.767 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0010732
HETATM    1  C1  UNL     1      -6.706   0.271   1.515  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.198   0.425   1.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.642  -0.555   0.508  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.121  -0.469   0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.669  -1.470  -0.579  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.152  -1.473  -0.707  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.645  -0.130  -1.124  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.842  -0.142  -1.275  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.493  -0.499   0.021  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.005  -0.506  -0.094  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.588   0.810  -0.496  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.081   0.601  -0.550  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.905   1.280   0.194  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.356   1.104   0.168  1.00  0.00           C  
HETATM   15  O1  UNL     1       8.102   1.790   0.911  1.00  0.00           O  
HETATM   16  O2  UNL     1       7.964   0.181  -0.670  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.046   0.454   0.490  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.929  -0.796   1.741  1.00  0.00           H  
HETATM   19  H3  UNL     1      -7.203   0.945   2.237  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.899   1.447   1.192  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.795   0.217   2.528  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.032  -0.299  -0.493  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.969  -1.584   0.758  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.866   0.564   0.181  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.693  -0.702   1.437  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.112  -1.192  -1.570  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.024  -2.493  -0.346  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.879  -2.248  -1.426  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.741  -1.771   0.282  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.932   0.639  -0.347  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.109   0.175  -2.086  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.082  -0.974  -1.994  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.249   0.825  -1.638  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.229  -1.561   0.275  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.181   0.115   0.870  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.392  -0.752   0.918  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.344  -1.295  -0.772  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.258   1.038  -1.538  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.354   1.606   0.217  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.484  -0.137  -1.229  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.483   2.016   0.868  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.972  -0.782  -0.357  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

HMDB0010732
     RDKit          3D
trans-Tetra-dec-2-enoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.7058    0.2710    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.4253    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -0.5554    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.4688    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -1.4703   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.4725   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.1298   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.1421   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.4988    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.5063   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.8099   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.6014   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.2804    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    1.1044    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    1.7903    0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.1815   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.4542    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293   -0.7960    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029    0.9448    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    1.4466    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.2169    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2990   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.5843    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.5641    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.7024    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1923   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.4929   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.2484   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.7707    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.6394   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.1752   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.9744   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.8247   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5606    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1147    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.7523    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -1.2948   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.0385   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.6064    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.1372   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    2.0156    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -0.7821   -0.3573 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  0
 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

Synonyms

Value	Source
(e)-2-Tetradecenoic acid	ChEBI
(e)-Tetradec-2-enoic acid	ChEBI
1-Tridecenylcarboxylic acid	ChEBI
14:1, N-12 trans	ChEBI
Acide trans-2-tetradecenoique	ChEBI
Acido trans-2-tetradecenoico	ChEBI
C14:1, N-12 trans	ChEBI
trans-2-Tetradecensaeure	ChEBI
trans-Tetradec-2-enoic acid	ChEBI
(e)-2-Tetradecenoate	Generator
(e)-Tetradec-2-enoate	Generator
1-Tridecenylcarboxylate	Generator
trans-Tetradec-2-enoate	Generator
trans-Tetra-dec-2-enoate	Generator
2-Tetradecenoic acid, (e)-isomer	MeSH, HMDB
2-Tetradecenoic acid	MeSH

Molecular Formula

C₁₄H₂₆O₂

Average Mass

226.355

Monoisotopic Mass

226.193280076

IUPAC Name

(2E)-tetradec-2-enoic acid

Traditional Name

trans-2-tetradecenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC\C=C\C(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)/b13-12+

InChI Key

IBYFOBGPNPINBU-OUKQBFOZSA-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

2-tetradecenoic acid (CHEBI:37271 )
Unsaturated fatty acids (LMFA01030047 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00095 g/L	ALOGPS
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	29.47 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9710000000-1295693a380b8d139c98	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9440000000-057fabc556ddc345eae7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0390000000-8648e931777c9a5c5dcf	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-4920000000-dfcd6f40c74f0a3f3394	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-58f5bf2295db48d81eb2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-3b8875fdd5df7ef23b0b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-1590000000-5c4ed7bac134834ca7ee	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9510000000-3a4c6af1ba3e9176494a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053s-9310000000-7771c4f27382737df69f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9100000000-9b593eda971ef5e331d0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-fdfcdfc5312f7d8dbf3b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-24bf27cf445fed874023	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0190000000-0cf4ac2a167d7022f37c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9510000000-26689ffe91d993c43c6f	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0010732

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027879

KNApSAcK ID

Not Available

Chemspider ID

4445865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282738

PDB ID

Not Available

ChEBI ID

37271

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for trans-Tetra-dec-2-enoic acid (MMDBc0047816)

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3D PDB for #<Metabolite:0x00007fdb714fb0b0>

SMILES for #<Metabolite:0x00007fdb714fb0b0>

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Structure for #<Metabolite:0x00007fdb714fb0b0>

3D Structure for #<Metabolite:0x00007fdb714fb0b0>