MiMeDB: Showing metabocard for 7-Tetradecenoic acid (MMDBc0011112)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:04:07 UTC

Update Date

2024-04-30 19:34:29 UTC

Metabolite ID

MMDBc0011112

Metabolite Identification

Common Name

7-Tetradecenoic acid

Description

7Z-tetradecenoic acid is also known as (7Z)-Tetradec-7-enate or (cis-Delta(7))-Tetradecenoic acid. 7Z-tetradecenoic acid is considered to be practically insoluble (in water) and acidic. 7Z-tetradecenoic acid is a fatty acid lipid molecule

Structure

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

HMDB0062243
     RDKit          3D
7Z-tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6521    0.2358    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6736   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    0.2706   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.2206   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -1.7263   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.1845    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.6949   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.9461   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.5007   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.3358   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.3377   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    0.0487   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.1697   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    1.0674    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.6804    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    1.2941    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168    0.5721    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8600    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.7522    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.2665   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.7770   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.6896   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7803    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -1.6504   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.5385    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.4995   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.8293   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.6610    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.1116    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.8058   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.5173   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.8585   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.7192   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.4153   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    1.0735    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.6883   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    2.1853    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6142   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.5070    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.4043   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.8789   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    0.4493    0.7715 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END


  Mrv1652304032007032D          

 18 17  0  0  0  0            999 V2000
   -1.8118    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
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    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
   -0.3829    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 H   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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011112

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-

> <INCHI_KEY>
ZVXDGKJSUPWREP-FPLPWBNLSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.644104978841227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7Z)-tetradec-7-enoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.005523791

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823668538633

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.99819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-tetradec-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062243
     RDKit          3D
7Z-tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6521    0.2358    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6736   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    0.2706   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.2206   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -1.7263   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.1845    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.6949   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.9461   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.5007   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.3358   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.3377   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    0.0487   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.1697   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    1.0674    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.6804    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    1.2941    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168    0.5721    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8600    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.7522    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.2665   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.7770   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.6896   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7803    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -1.6504   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.5385    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.4995   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.8293   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.6610    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.1116    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.8058   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.5173   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.8585   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.7192   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.4153   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    1.0735    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.6883   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    2.1853    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6142   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.5070    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.4043   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.8789   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    0.4493    0.7715 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -3.382  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      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      -0.715   2.667   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.953   1.127   0.000  0.00  0.00           H+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   17                                                  
CONECT    8    7    9   18                                                  
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                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0062243
HETATM    1  C1  UNL     1      -5.652   0.236   1.354  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.321   0.674  -0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.940   0.271  -0.492  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.827  -1.221  -0.449  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.477  -1.726  -0.883  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.369  -1.185   0.008  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.064  -1.695  -0.439  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.938  -0.946  -0.857  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.886   0.501  -0.937  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.774   1.336  -0.130  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.233   1.338  -0.323  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.910   0.049  -0.115  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.439   0.170  -0.221  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.015   1.067   0.782  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.412   1.680   1.687  1.00  0.00           O  
HETATM   16  O2  UNL     1       7.408   1.294   0.758  1.00  0.00           O  
HETATM   17  H1  UNL     1      -6.717   0.572   1.529  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.680  -0.860   1.493  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.019   0.752   2.118  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.111   0.267  -0.709  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.442   1.777  -0.075  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.797   0.690  -1.510  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.191   0.780   0.152  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.581  -1.650  -1.122  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.980  -1.539   0.605  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.261  -1.500  -1.937  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.482  -2.829  -0.775  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.540  -1.661   1.040  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.362  -0.112   0.128  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.114  -2.806  -0.431  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.822  -1.517  -1.172  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.173   0.858  -0.846  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.125   0.719  -2.059  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.364   2.415  -0.151  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.538   1.074   0.978  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.427   1.688  -1.401  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.702   2.185   0.258  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.696  -0.614  -1.020  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.670  -0.507   0.775  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.733   0.404  -1.265  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.815  -0.879  -0.042  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.966   0.449   0.771  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    8   30
CONECT    8    9   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   15   16
CONECT   16   42
END

HMDB0062243
     RDKit          3D
7Z-tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6521    0.2358    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6736   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    0.2706   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.2206   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -1.7263   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.1845    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.6949   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.9461   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.5007   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.3358   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.3377   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    0.0487   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.1697   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    1.0674    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.6804    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    1.2941    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168    0.5721    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8600    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.7522    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.2665   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.7770   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.6896   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7803    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -1.6504   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.5385    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.4995   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.8293   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.6610    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.1116    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.8058   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.5173   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.8585   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.7192   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.4153   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    1.0735    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.6883   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    2.1853    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6142   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.5070    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.4043   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.8789   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    0.4493    0.7715 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END

Synonyms

Value	Source
(7Z)-Tetradec-7-enic acid	ChEBI
(cis-Delta(7))-Tetradecenoic acid	ChEBI
(Z)-7-Tetradecenoic acid	ChEBI
(Z)-Tetradec-7-enoic acid	ChEBI
7Z-Tetradecenoic acid	ChEBI
Acide cis-7-tetradecenoique	ChEBI
Acido cis-7-tetradecenoico	ChEBI
Tetradec-7C-enoic acid	ChEBI
Tetradec-7C-ensaeure	ChEBI
Tetradecen-(7C)-saeure	ChEBI
Tetradecensaeure(cis-Delta(7))	ChEBI
(7Z)-Tetradec-7-enate	Generator
(cis-delta(7))-Tetradecenoate	Generator
(cis-Δ(7))-tetradecenoate	Generator
(cis-Δ(7))-tetradecenoic acid	Generator
(Z)-7-Tetradecenoate	Generator
(Z)-Tetradec-7-enoate	Generator
7Z-Tetradecenoate	Generator
Tetradec-7C-enoate	Generator
Tetradecensaeure(cis-δ(7))	Generator
cis-Tetradec-7-enoate	Generator

Molecular Formula

C₁₄H₂₆O₂

Average Mass

226.36

Monoisotopic Mass

226.193280077

IUPAC Name

(7Z)-tetradec-7-enoic acid

Traditional Name

(Z)-tetradec-7-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CCCCCC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-

InChI Key

ZVXDGKJSUPWREP-FPLPWBNLSA-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

tetradecenoic acid (CHEBI:53206 )
Unsaturated fatty acids (LMFA01030249 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.71	ALOGPS
logP	5.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.89	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	69 m³·mol⁻¹	ChemAxon
Polarizability	28.64 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	splash10-0006-9800000000-87fade507d2305eac74d	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9420000000-02fd66eebe79d73193f7	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 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	splash10-0a4i-0290000000-336599a63f1806774232	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-6940000000-ebc76b532c41c9a175dc	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-985e3b58c78f6eb9416f	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-7f930e0e03b1fa3a9fd4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057i-1390000000-4737682d48de5fcadbba	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-ff9fe1ac9b6aabdfd1eb	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-e7508d9c6c97f4886f19	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0090000000-618c41d65c64a15f9060	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9410000000-f926fa2847093452deab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6s-9350000000-a2f99aa40dfdd0c88dd1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9300000000-2227483f94ed026ad2cc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-d877994035aa5ac5b221	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine (7Z)-tetradec-7-enoylcarnitine

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
Archaea	Euryarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0062243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312401

PDB ID

Not Available

ChEBI ID

53206

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 7-Tetradecenoic acid (MMDBc0011112)

MOL for #<Metabolite:0x00007feca8c4f030>

3D MOL for #<Metabolite:0x00007feca8c4f030>

3D SDF for #<Metabolite:0x00007feca8c4f030>

3D-SDF for #<Metabolite:0x00007feca8c4f030>

PDB for #<Metabolite:0x00007feca8c4f030>

3D PDB for #<Metabolite:0x00007feca8c4f030>

SMILES for #<Metabolite:0x00007feca8c4f030>

INCHI for #<Metabolite:0x00007feca8c4f030>

Structure for #<Metabolite:0x00007feca8c4f030>

3D Structure for #<Metabolite:0x00007feca8c4f030>