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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:40 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038996

Secondary Accession Numbers

HMDB38996

Metabolite Identification

Common Name

(Z)-6-Tetradecene-1,3-diyne-5,8-diol

Description

(Z)-6-Tetradecene-1,3-diyne-5,8-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. Based on a literature review a small amount of articles have been published on (Z)-6-Tetradecene-1,3-diyne-5,8-diol.

Structure

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

HMDB0038996
     RDKit          3D
(Z)-6-Tetradecene-1,3-diyne-5,8-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
   -8.2938   -0.5036    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -0.5065    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -0.4929    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.4759    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.4553    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.2026    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.1560   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.6123   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.4655   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.8958   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.7207   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.6920   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.5940    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.7393    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -0.5782    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.7756   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -0.4831    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.5227    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.0468    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.2258   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.0612   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1622    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.4928   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.7910   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.0795   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9862   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.5151    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.7407    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -1.4279   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0131    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -1.7181    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.9300    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -1.3308   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.5473    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7799   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.0548    0.1617 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END


  Mrv0541 05061310462D          

 16 15  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.0461    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
    8.9052   -0.6336    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
    8.1908   -0.2211    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
    7.4763    0.1914    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
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    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    0.1914    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
  3  1  1  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
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038996

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)\C=C/C(O)C#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-

> <INCHI_KEY>
AGXXOOILRXZQTH-QXMHVHEDSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.81793446158204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.7976027829999994

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907095334394207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07020182230741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.849281816927241

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.03280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038996
     RDKit          3D
(Z)-6-Tetradecene-1,3-diyne-5,8-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
   -8.2938   -0.5036    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -0.5065    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -0.4929    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.4759    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.4553    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.2026    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.1560   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.6123   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.4655   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.8958   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.7207   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.6920   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.5940    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.7393    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -0.5782    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.7756   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -0.4831    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.5227    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.0468    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.2258   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.0612   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1622    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.4928   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.7910   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.0795   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9862   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.5151    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.7407    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -1.4279   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0131    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -1.7181    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.9300    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -1.3308   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.5473    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7799   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.0548    0.1617 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.957  -1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.623  -1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.289  -0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   1.127   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   0.357   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
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   13                                                       
CONECT   10    8   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13    9   11   15                                                  
CONECT   14   10   12   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038996
HETATM    1  C1  UNL     1      -8.294  -0.504   1.386  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.113  -0.507   1.123  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.728  -0.493   0.832  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.541  -0.476   0.603  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.083  -0.455   0.295  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.508   0.203   1.368  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.910   0.156  -1.015  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.738   0.612  -1.400  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.606   0.465  -0.417  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.567  -0.896  -0.024  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.630   0.721  -1.215  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.888   0.692  -0.424  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.133  -0.594   0.246  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.356  -0.739   1.056  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.653  -0.578   0.392  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.967   0.776  -0.132  1.00  0.00           C  
HETATM   17  H1  UNL     1      -9.328  -0.483   1.621  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.772  -1.523   0.360  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.008   1.047   1.513  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.792   0.226  -1.683  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.639   1.061  -2.377  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.633   1.162   0.409  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.662  -1.493  -0.779  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.519   1.791  -1.591  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.691   0.079  -2.129  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.748   0.986  -1.118  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.912   1.515   0.353  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.248  -0.741   0.960  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.990  -1.428  -0.495  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.310   0.013   1.918  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.310  -1.718   1.636  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.498  -0.930   1.058  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.695  -1.331  -0.469  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.351   1.547   0.358  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.983   0.780  -1.220  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.041   1.055   0.162  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    7   18
CONECT    6   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   24   25
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   34   35   36
END

HMDB0038996
     RDKit          3D
(Z)-6-Tetradecene-1,3-diyne-5,8-diol
 36 35  0  0  0  0  0  0  0  0999 V2000
   -8.2938   -0.5036    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -0.5065    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -0.4929    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.4759    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.4553    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.2026    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.1560   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.6123   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.4655   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.8958   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.7207   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.6920   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.5940    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.7393    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -0.5782    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.7756   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -0.4831    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.5227    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.0468    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.2258   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.0612   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1622    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.4928   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.7910   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.0795   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9862   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.5151    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.7407    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -1.4279   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0131    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -1.7181    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -0.9300    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -1.3308   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.5473    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7799   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.0548    0.1617 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

IUPAC Name

(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

Traditional Name

(6Z)-tetradec-6-en-1,3-diyne-5,8-diol

CAS Registry Number

77769-23-4

SMILES

CCCCCCC(O)\C=C/C(O)C#CC#C

InChI Identifier

InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-

InChI Key

AGXXOOILRXZQTH-QXMHVHEDSA-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
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

Extracellular (HMDB: HMDB0038996)
Membrane (HMDB: HMDB0038996)

Biofluid or Excreta

Urine (HMDB: HMDB0038996)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038996)

Source

Endogenous

Endogenous (HMDB: HMDB0038996)

Plant

Plant (HMDB: HMDB0038996)

Animal

Animal (HMDB: HMDB0038996)

Exogenous

Food

Food (HMDB: HMDB0038996)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038996)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038996)

Cellular process

Cell signaling (HMDB: HMDB0038996)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038996)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038996)

Nutrient

Nutrient (HMDB: HMDB0038996)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038996)

Emulsifier (HMDB: HMDB0038996)

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	0.017 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-2.8	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	8	ChemAxon
Refractivity	68.03 m³·mol⁻¹	ChemAxon
Polarizability	26.82 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]+	155.75	31661259
DarkChem	[M-H]-	153.746	31661259
DeepCCS	[M+H]+	156.335	30932474
DeepCCS	[M-H]-	152.316	30932474
DeepCCS	[M-2H]-	189.387	30932474
DeepCCS	[M+Na]+	165.196	30932474
AllCCS	[M+H]+	159.2	32859911
AllCCS	[M+H-H2O]+	155.5	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-6-Tetradecene-1,3-diyne-5,8-diol	CCCCCCC(O)\C=C/C(O)C#CC#C	3134.5	Standard polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol	CCCCCCC(O)\C=C/C(O)C#CC#C	1782.5	Standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol	CCCCCCC(O)\C=C/C(O)C#CC#C	1844.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TMS,isomer #1	C#CC#CC(O)/C=C\C(CCCCCC)O[Si](C)(C)C	1857.5	Semi standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TMS,isomer #2	C#CC#CC(/C=C\C(O)CCCCCC)O[Si](C)(C)C	1938.6	Semi standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,2TMS,isomer #1	C#CC#CC(/C=C\C(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	1930.3	Semi standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TBDMS,isomer #1	C#CC#CC(O)/C=C\C(CCCCCC)O[Si](C)(C)C(C)(C)C	2090.8	Semi standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TBDMS,isomer #2	C#CC#CC(/C=C\C(O)CCCCCC)O[Si](C)(C)C(C)(C)C	2150.4	Semi standard non polar	33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,2TBDMS,isomer #1	C#CC#CC(/C=C\C(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2366.6	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 - (Z)-6-Tetradecene-1,3-diyne-5,8-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9810000000-d69ddaaf1529ee4fe482	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol GC-MS (2 TMS) - 70eV, Positive	splash10-004r-9132000000-6796e1aa0cadc6857ec2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-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 - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Positive-QTOF	splash10-0uk9-0290000000-95fbc7ff63422baec8cb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Positive-QTOF	splash10-0zmr-7950000000-f41f8bfb32dd866c2a50	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Positive-QTOF	splash10-052f-9200000000-cee7537d10827d0a8eaa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Negative-QTOF	splash10-014i-1190000000-106265424eaa338cda0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Negative-QTOF	splash10-014i-6690000000-3983fa928394f9815126	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Negative-QTOF	splash10-004j-9500000000-44e471b1701a0b527dc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Positive-QTOF	splash10-0fe0-3940000000-afe36e1d0002fa230db9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Positive-QTOF	splash10-000i-9300000000-0a74b2601c8860b421ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Positive-QTOF	splash10-0059-9200000000-598cce176aa0f071dc63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Negative-QTOF	splash10-014i-0090000000-24bb440bb202cd62f600	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Negative-QTOF	splash10-014i-5960000000-0b9a47c66e2094c38f6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Negative-QTOF	splash10-0a4i-9300000000-97e99dd78ae2d2fa05df	2021-09-22	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

FDB018484

KNApSAcK ID

Not Available

Chemspider ID

35014709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129662470

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 (Z)-6-Tetradecene-1,3-diyne-5,8-diol (HMDB0038996)

MOL for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

3D MOL for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

3D SDF for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

3D-SDF for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

PDB for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

3D PDB for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

SMILES for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

INCHI for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

Structure for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

3D Structure for HMDB0038996 ((Z)-6-Tetradecene-1,3-diyne-5,8-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra