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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:36 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038781

Secondary Accession Numbers

HMDB38781

Metabolite Identification

Common Name

1,8-Heptadecadiene-4,6-diyne-3,10-diol

Description

1,8-Heptadecadiene-4,6-diyne-3,10-diol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1,8-heptadecadiene-4,6-diyne-3,10-diol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,8-Heptadecadiene-4,6-diyne-3,10-diol.

Structure

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

HMDB0038781
     RDKit          3D
1,8-Heptadecadiene-4,6-diyne-3,10-diol
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.9023   -1.5774   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.2904   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.0939   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.1679   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.2363    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3481    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.4589    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.5555    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.6662    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0339    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.9187    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.1643    0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    1.0136   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.3534   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.2681   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.3048   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.5321    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.0957    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    0.1878    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.9291   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526   -2.4633   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -1.9303    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.8064    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.6602   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -1.3116    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.0183    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.4817   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.6518   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.6602   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.3772    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -0.8170   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.0863   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.4475   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.2591   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.3523   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.3048   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.5645    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.5079    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -0.5610    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    1.0985    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634    0.9129   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -0.7885   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.4485    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 05061310392D          

 19 18  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -1.9816    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
   10.1427   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  3  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038781

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-

> <INCHI_KEY>
DSVMWGREWREVQQ-QINSGFPZSA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.3713

> <EXACT_MASS>
260.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1326091088208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.2191822199999995

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.20915661299667

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.185129431662986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.832514897475257

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.77969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038781
     RDKit          3D
1,8-Heptadecadiene-4,6-diyne-3,10-diol
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.9023   -1.5774   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.2904   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.0939   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.1679   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.2363    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3481    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.4589    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.5555    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.6662    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0339    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.9187    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.1643    0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    1.0136   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.3534   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.2681   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.3048   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.5321    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.0957    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    0.1878    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.9291   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526   -2.4633   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -1.9303    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.8064    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.6602   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -1.3116    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.0183    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.4817   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.6518   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.6602   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.3772    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -0.8170   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.0863   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.4475   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.2591   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.3523   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.3048   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.5645    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.5079    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -0.5610    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    1.0985    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634    0.9129   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -0.7885   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.4485    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.267  -3.699   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      18.933  -4.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.599   0.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.599   2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599  -0.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.599  -2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.599  -3.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.266  -4.469   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11    7   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16    4   13   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0038781
HETATM    1  C1  UNL     1       8.902  -1.577  -0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.786  -1.290  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.005  -0.094  -0.430  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.992   0.168  -1.797  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.623  -0.236   0.074  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.498  -0.348   0.507  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.182  -0.459   1.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.061  -0.555   1.493  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.747  -0.666   2.065  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.270   0.034   1.575  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.009   0.919   0.430  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.459   2.164   0.795  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.271   1.014  -0.392  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.682  -0.353  -0.879  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.930  -0.268  -1.689  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.051   0.305  -0.865  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.365  -0.532   0.369  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.508   0.096   1.151  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.750   0.188   0.324  1.00  0.00           C  
HETATM   20  H1  UNL     1       9.257  -0.929  -1.504  1.00  0.00           H  
HETATM   21  H2  UNL     1       9.453  -2.463  -0.418  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.437  -1.930   0.716  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.496   0.806   0.043  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.170   0.660  -2.054  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.534  -1.312   2.904  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.267  -0.018   1.972  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.775   0.482  -0.265  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.694   2.652  -0.036  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.122   1.660  -1.257  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.071   1.377   0.297  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.844  -0.817  -1.487  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.835  -1.086  -0.061  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.752   0.447  -2.522  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.206  -1.259  -2.118  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.882   1.352  -0.602  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.987   0.305  -1.483  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.620  -1.565   0.059  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.446  -0.508   1.004  1.00  0.00           H  
HETATM   39  H20 UNL     1      -5.708  -0.561   2.019  1.00  0.00           H  
HETATM   40  H21 UNL     1      -5.222   1.098   1.475  1.00  0.00           H  
HETATM   41  H22 UNL     1      -6.663   0.913  -0.491  1.00  0.00           H  
HETATM   42  H23 UNL     1      -7.024  -0.789  -0.151  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.602   0.449   0.983  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   23
CONECT    4   24
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   41   42   43
END

HMDB0038781
     RDKit          3D
1,8-Heptadecadiene-4,6-diyne-3,10-diol
 43 42  0  0  0  0  0  0  0  0999 V2000
    8.9023   -1.5774   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.2904   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.0939   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.1679   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.2363    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3481    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.4589    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.5555    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.6662    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0339    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.9187    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.1643    0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    1.0136   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.3534   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.2681   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.3048   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.5321    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.0957    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    0.1878    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.9291   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526   -2.4633   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -1.9303    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.8064    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.6602   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -1.3116    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.0183    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.4817   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.6518   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.6602   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.3772    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -0.8170   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.0863   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.4475   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.2591   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.3523   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.3048   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.5645    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.5079    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -0.5610    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    1.0985    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634    0.9129   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243   -0.7885   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.4485    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,8-HDDDD	HMDB
8(e)-Heptadeca-1,8-dien-4,6-diyn-3,10-diol	HMDB
Seselidiol	HMDB
Heptadeca-1,8-diene-4,6-diyne-3,10-diol	MeSH

Chemical Formula

C₁₇H₂₄O₂

Average Molecular Weight

260.3713

Monoisotopic Molecular Weight

260.177630012

IUPAC Name

(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

Traditional Name

(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

CAS Registry Number

63910-76-9

SMILES

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

InChI Identifier

InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-

InChI Key

DSVMWGREWREVQQ-QINSGFPZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty alcohol (CHEBI:66471 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038781)
Cell membrane (HMDB: HMDB0038781)

Biofluid or Excreta

Urine (HMDB: HMDB0038781)

Cellular substructure

Extracellular (HMDB: HMDB0038781)
Membrane (HMDB: HMDB0038781)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038781)

Source

Endogenous

Endogenous (HMDB: HMDB0038781)

Plant

Plant (HMDB: HMDB0038781)

Animal

Animal (HMDB: HMDB0038781)

Exogenous

Food

Food (HMDB: HMDB0038781)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038781)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038781)

Cellular process

Cell signaling (HMDB: HMDB0038781)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038781)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038781)

Nutrient

Nutrient (HMDB: HMDB0038781)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038781)

Emulsifier (HMDB: HMDB0038781)

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	1.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	4.38	ALOGPS
logP	4.22	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-1.8	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	11	ChemAxon
Refractivity	82.78 m³·mol⁻¹	ChemAxon
Polarizability	32.13 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]+	170.999	31661259
DarkChem	[M-H]-	167.849	31661259
DeepCCS	[M+H]+	165.437	30932474
DeepCCS	[M-H]-	163.079	30932474
DeepCCS	[M-2H]-	196.57	30932474
DeepCCS	[M+Na]+	172.971	30932474
AllCCS	[M+H]+	171.4	32859911
AllCCS	[M+H-H2O]+	168.0	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	169.4	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,8-Heptadecadiene-4,6-diyne-3,10-diol	CCCCCCCC(O)\C=C/C#CC#CC(O)C=C	3450.6	Standard polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol	CCCCCCCC(O)\C=C/C#CC#CC(O)C=C	2135.4	Standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol	CCCCCCCC(O)\C=C/C#CC#CC(O)C=C	2275.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,8-Heptadecadiene-4,6-diyne-3,10-diol,1TMS,isomer #1	C=CC(O)C#CC#C/C=C\C(CCCCCCC)O[Si](C)(C)C	2171.1	Semi standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol,1TMS,isomer #2	C=CC(C#CC#C/C=C\C(O)CCCCCCC)O[Si](C)(C)C	2249.1	Semi standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol,2TMS,isomer #1	C=CC(C#CC#C/C=C\C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2279.6	Semi standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol,1TBDMS,isomer #1	C=CC(O)C#CC#C/C=C\C(CCCCCCC)O[Si](C)(C)C(C)(C)C	2410.2	Semi standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol,1TBDMS,isomer #2	C=CC(C#CC#C/C=C\C(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	2474.8	Semi standard non polar	33892256
1,8-Heptadecadiene-4,6-diyne-3,10-diol,2TBDMS,isomer #1	C=CC(C#CC#C/C=C\C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2720.1	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 - 1,8-Heptadecadiene-4,6-diyne-3,10-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-5920000000-eb7064c25041144fb90d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00tr-9017000000-dd22962ee0fe08ec5b38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-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 - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 10V, Positive-QTOF	splash10-01ox-0190000000-534bf2aa550119896d12	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 20V, Positive-QTOF	splash10-01p6-9860000000-d6396f7a97b5a26363a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 40V, Positive-QTOF	splash10-052f-9300000000-8678a2103c3790851e2c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 10V, Negative-QTOF	splash10-0a4i-0090000000-2007e2dced24c5607ca6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 20V, Negative-QTOF	splash10-0a4i-2290000000-a11d89d802ca7205104d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 40V, Negative-QTOF	splash10-0a4i-7920000000-00a84a074c7579033e13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 10V, Negative-QTOF	splash10-052f-0090000000-3b1cbfe05ce6fa050cc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 20V, Negative-QTOF	splash10-0a4l-1590000000-60b698263ad9e409547a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 40V, Negative-QTOF	splash10-0odi-4910000000-a3454d3965dac4e9cd8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 10V, Positive-QTOF	splash10-0006-0690000000-37c5569af5cf5c3ffcdd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 20V, Positive-QTOF	splash10-0006-5890000000-6e3aa4a8b949b55320ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Heptadecadiene-4,6-diyne-3,10-diol 40V, Positive-QTOF	splash10-01di-9700000000-a9ae8163065385cd6f4c	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

FDB018200

KNApSAcK ID

C00031489

Chemspider ID

4943085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438621

PDB ID

Not Available

ChEBI ID

66471

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871281

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 ]
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(). 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 1,8-Heptadecadiene-4,6-diyne-3,10-diol (HMDB0038781)

MOL for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

3D MOL for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

3D SDF for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

3D-SDF for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

PDB for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

3D PDB for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

SMILES for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

INCHI for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

Structure for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

3D Structure for HMDB0038781 (1,8-Heptadecadiene-4,6-diyne-3,10-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra