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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:36 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039539

Secondary Accession Numbers

HMDB39539

Metabolite Identification

Common Name

13-Tetradecene-1,3-diyne-6,7-diol

Description

13-Tetradecene-1,3-diyne-6,7-diol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 13-tetradecene-1,3-diyne-6,7-diol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 13-Tetradecene-1,3-diyne-6,7-diol.

Structure

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

HMDB0039539
     RDKit          3D
13-Tetradecene-1,3-diyne-6,7-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.9510    4.0288    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    2.8882   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.5479   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.3947   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -1.0057   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.2076   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.5819   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.9596    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.7604    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.3827    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.6392    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.1351    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.4775   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.0244   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    1.5571   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    2.2186   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    5.0375    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -1.4013   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.6374   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -0.5671   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -3.0463   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.0847    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.2394    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1090    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.4560    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.4554    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.8693   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.0485    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.2160    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.7256   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9130   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.4534   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.2825    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.4224   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.6180   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.3649    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

  Mrv0541 05061311122D          

 16 15  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  3  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039539

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCCCC=C)C(O)CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2

> <INCHI_KEY>
WOVGAQBKTGZPTO-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.4740942480305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradec-13-en-1,3-diyne-6,7-diol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.6996289933333326

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.173667162539573

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.663864547129439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.158031938804764

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.1143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradec-13-en-1,3-diyne-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039539
     RDKit          3D
13-Tetradecene-1,3-diyne-6,7-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.9510    4.0288    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    2.8882   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.5479   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.3947   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -1.0057   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.2076   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.5819   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.9596    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.7604    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.3827    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.6392    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.1351    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.4775   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.0244   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    1.5571   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    2.2186   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    5.0375    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -1.4013   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.6374   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -0.5671   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -3.0463   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.0847    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.2394    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1090    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.4560    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.4554    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.8693   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.0485    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.2160    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.7256   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9130   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.4534   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.2825    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.4224   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.6180   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.3649    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.074   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.741   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.407   5.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.072   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14   15                                                  
CONECT   14   12   13   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0039539
HETATM    1  C1  UNL     1       4.951   4.029   0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.647   2.888  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.286   1.548  -0.449  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.988   0.395  -0.672  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.642  -1.006  -0.919  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.124  -1.208  -0.840  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.927  -2.582  -1.094  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.725  -0.960   0.579  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.550  -1.760   1.389  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.305  -1.383   0.873  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.696  -0.639   0.010  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.066  -1.135   0.384  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.169  -0.477  -0.401  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.197   1.024  -0.200  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.321   1.557  -1.020  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.321   2.219  -0.413  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.237   5.038   0.305  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.062  -1.401  -1.851  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.053  -1.637  -0.078  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.651  -0.567  -1.579  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.237  -3.046  -0.276  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.888   0.085   0.897  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.245  -1.239   1.825  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.076  -1.109   1.922  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.181  -2.456   0.697  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.636   0.455   0.178  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.509  -0.869  -1.056  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.240  -1.048   1.477  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.099  -2.216   0.150  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.014  -0.726  -1.462  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.124  -0.913  -0.052  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.244   1.453  -0.583  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.322   1.283   0.851  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.347   1.422  -2.092  1.00  0.00           H  
HETATM   35  H19 UNL     1      -6.152   2.618  -0.981  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.316   2.365   0.654  1.00  0.00           H  
CONECT    1    2    2    2   17
CONECT    2    3
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   16   16   34
CONECT   16   35   36
END

HMDB0039539
     RDKit          3D
13-Tetradecene-1,3-diyne-6,7-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.9510    4.0288    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    2.8882   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.5479   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.3947   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -1.0057   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.2076   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.5819   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.9596    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.7604    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.3827    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.6392    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.1351    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.4775   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.0244   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    1.5571   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    2.2186   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    5.0375    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -1.4013   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.6374   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -0.5671   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -3.0463   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.0847    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.2394    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1090    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.4560    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.4554    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.8693   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.0485    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.2160    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.7256   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9130   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.4534   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.2825    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.4224   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.6180   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.3649    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Panaxyne	HMDB

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

IUPAC Name

tetradec-13-en-1,3-diyne-6,7-diol

Traditional Name

tetradec-13-en-1,3-diyne-6,7-diol

CAS Registry Number

122855-49-6

SMILES

OC(CCCCCC=C)C(O)CC#CC#C

InChI Identifier

InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2

InChI Key

WOVGAQBKTGZPTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
1,2-diol
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039539)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039539)

Source

Endogenous

Endogenous (HMDB: HMDB0039539)

Plant

Plant (HMDB: HMDB0039539)

Animal

Animal (HMDB: HMDB0039539)

Exogenous

Food

Food (HMDB: HMDB0039539)

Tea

Exogenous (HMDB: HMDB0039539)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039539)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039539)

Lipid metabolism pathway (HMDB: HMDB0039539)

Cellular process

Cell signaling (HMDB: HMDB0039539)

Biochemical process

Lipid transport (HMDB: HMDB0039539)

Role

Biological role

Energy source (HMDB: HMDB0039539)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039539)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.11 m³·mol⁻¹	ChemAxon
Polarizability	26.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	156.638	31661259
DarkChem	[M-H]-	154.94	31661259
DeepCCS	[M+H]+	147.449	30932474
DeepCCS	[M-H]-	143.429	30932474
DeepCCS	[M-2H]-	181.161	30932474
DeepCCS	[M+Na]+	156.789	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.3	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	156.8	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Tetradecene-1,3-diyne-6,7-diol	OC(CCCCCC=C)C(O)CC#CC#C	3142.6	Standard polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol	OC(CCCCCC=C)C(O)CC#CC#C	1815.8	Standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol	OC(CCCCCC=C)C(O)CC#CC#C	1886.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-Tetradecene-1,3-diyne-6,7-diol,1TMS,isomer #1	C#CC#CCC(O)C(CCCCCC=C)O[Si](C)(C)C	1877.0	Semi standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol,1TMS,isomer #2	C#CC#CCC(O[Si](C)(C)C)C(O)CCCCCC=C	1878.7	Semi standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol,2TMS,isomer #1	C#CC#CCC(O[Si](C)(C)C)C(CCCCCC=C)O[Si](C)(C)C	1930.7	Semi standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol,1TBDMS,isomer #1	C#CC#CCC(O)C(CCCCCC=C)O[Si](C)(C)C(C)(C)C	2107.3	Semi standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol,1TBDMS,isomer #2	C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCC=C	2115.1	Semi standard non polar	33892256
13-Tetradecene-1,3-diyne-6,7-diol,2TBDMS,isomer #1	C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCC=C)O[Si](C)(C)C(C)(C)C	2384.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-c70e2f49efe146ab0911	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00mk-9333000000-d790dd006d22404b137b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 10V, Positive-QTOF	splash10-00di-1290000000-1b41c52b7389e7743451	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 20V, Positive-QTOF	splash10-0002-9220000000-b6a36c5505cb814ed5e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 40V, Positive-QTOF	splash10-0006-9100000000-ecc379753805c828de56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 10V, Negative-QTOF	splash10-014i-1190000000-823c231093eec2f36d20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 20V, Negative-QTOF	splash10-07xu-6940000000-3c1777052d695b865f3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 40V, Negative-QTOF	splash10-0c03-9400000000-dfc230c16b7da0bf1925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 10V, Positive-QTOF	splash10-0fmi-9870000000-d05e511fd7c0edb02b27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 20V, Positive-QTOF	splash10-090r-9100000000-9a9fc9e253166566795f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 40V, Positive-QTOF	splash10-02di-9000000000-779b6d307b17f38edab2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 10V, Negative-QTOF	splash10-014i-2390000000-a3d045306c5e444f7eea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 20V, Negative-QTOF	splash10-056r-5920000000-1d69d5f87b76e377d31c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Tetradecene-1,3-diyne-6,7-diol 40V, Negative-QTOF	splash10-03di-9200000000-de30752319fa938c3a2d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019155

KNApSAcK ID

C00056960

Chemspider ID

26539862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53440552

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 13-Tetradecene-1,3-diyne-6,7-diol (HMDB0039539)

MOL for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

3D MOL for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

3D SDF for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

3D-SDF for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

PDB for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

3D PDB for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

SMILES for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

INCHI for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

Structure for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

3D Structure for HMDB0039539 (13-Tetradecene-1,3-diyne-6,7-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra