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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:29 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039735

Secondary Accession Numbers

HMDB39735

Metabolite Identification

Common Name

10-Acetoxy-8-heptadecene-4,6-diyn-3-ol

Description

10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 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. Based on a literature review a small amount of articles have been published on 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol.

Structure

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

HMDB0039735
     RDKit          3D
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.8896    2.3704    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    1.7880    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.3634    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.7638    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.4553    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -1.1437    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.5745   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -2.2867   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -1.3204   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -1.6707   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.7542   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.0345    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.9644    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7556    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    2.7194    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    4.0057    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.2699    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    0.8816    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -2.4977   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -3.7594   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -3.9551   -4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -4.7226   -1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    1.7326    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041    2.4122    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    3.3902    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    2.6095    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.9819    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.6977   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    2.2974   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5284    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.5672   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.1444    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.1430    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9604    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.3847    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.3224   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7195   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -3.2218   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2931   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -2.7030   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.7006    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    4.1700   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    2.2251   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    2.9992    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    0.8209    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178    0.7014    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.1383    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -5.0190   -4.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -3.4769   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.3612   -4.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
M  END

  Mrv0541 05061311222D          

 22 21  0  0  0  0            999 V2000
    0.0324    4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385    8.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    5.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753    3.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    9.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  3  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  3  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 18  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039735

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+

> <INCHI_KEY>
AUQPBBOKCAROLF-DTQAZKPQSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71472015196242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.808388156666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.993722739171886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2389456738862172

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.04109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039735
     RDKit          3D
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.8896    2.3704    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    1.7880    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.3634    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.7638    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.4553    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -1.1437    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.5745   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -2.2867   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -1.3204   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -1.6707   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.7542   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.0345    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.9644    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7556    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    2.7194    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    4.0057    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.2699    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    0.8816    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -2.4977   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -3.7594   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -3.9551   -4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -4.7226   -1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    1.7326    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041    2.4122    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    3.3902    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    2.6095    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.9819    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.6977   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    2.2974   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5284    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.5672   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.1444    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.1430    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9604    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.3847    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.3224   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7195   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -3.2218   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2931   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -2.7030   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.7006    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    4.1700   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    2.2251   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    2.9992    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    0.8209    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178    0.7014    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.1383    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -5.0190   -4.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -3.4769   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.3612   -4.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  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       0.060   8.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.035  16.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.267   9.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.925  15.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.650   9.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.129   8.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.239   9.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.116  12.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.007  11.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.226  13.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.719   9.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.897  10.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.336  14.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.828  10.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.417  10.992   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.157   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.445  15.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.308   9.924   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.527   6.507   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.076  17.399   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.678   8.429   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   17                                                            
CONECT    4    1    6                                                       
CONECT    5    2   18                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16   13   19                                                       
CONECT   17    3   20   22                                                  
CONECT   18    5   14   21                                                  
CONECT   19   15   16   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0039735
HETATM    1  C1  UNL     1      -6.890   2.370   1.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.470   1.788   1.715  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.181   1.363   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.830   0.764   0.100  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.670  -0.455   0.945  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.346  -1.144   0.818  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.150  -1.574  -0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.815  -2.287  -0.800  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.255  -1.320  -0.418  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.540  -1.671  -0.403  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.586  -0.754  -0.038  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.468   0.035   0.262  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.484   0.964   0.591  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.356   1.756   0.855  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.437   2.719   1.167  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.095   4.006   0.747  1.00  0.00           O  
HETATM   17  C16 UNL     1       7.700   2.270   0.449  1.00  0.00           C  
HETATM   18  C17 UNL     1       8.050   0.882   0.954  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.679  -2.498  -2.201  1.00  0.00           O  
HETATM   20  C18 UNL     1      -0.487  -3.759  -2.743  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.346  -3.955  -4.226  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.439  -4.723  -1.934  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.507   1.733   1.065  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.304   2.412   2.745  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.826   3.390   1.264  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.808   2.610   2.052  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.408   0.982   2.458  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.965   0.698  -0.070  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.248   2.297  -0.321  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.048   1.528   0.336  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.725   0.567  -0.989  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.506  -1.144   0.716  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.772  -0.143   2.007  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.307  -1.960   1.544  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.563  -0.385   1.114  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.934  -2.322  -0.840  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.178  -0.720  -1.279  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.751  -3.222  -0.222  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.048  -0.293  -0.134  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.757  -2.703  -0.687  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.593   2.701   2.250  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.384   4.170  -0.184  1.00  0.00           H  
HETATM   43  H21 UNL     1       7.531   2.225  -0.632  1.00  0.00           H  
HETATM   44  H22 UNL     1       8.498   2.999   0.644  1.00  0.00           H  
HETATM   45  H23 UNL     1       7.921   0.821   2.061  1.00  0.00           H  
HETATM   46  H24 UNL     1       9.118   0.701   0.707  1.00  0.00           H  
HETATM   47  H25 UNL     1       7.381   0.138   0.493  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.297  -5.019  -4.449  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.266  -3.477  -4.670  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.517  -3.361  -4.582  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   19   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   45   46   47
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   48   49   50
END

HMDB0039735
     RDKit          3D
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.8896    2.3704    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    1.7880    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.3634    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.7638    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.4553    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -1.1437    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.5745   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -2.2867   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -1.3204   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -1.6707   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.7542   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.0345    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.9644    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7556    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    2.7194    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    4.0057    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    2.2699    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    0.8816    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -2.4977   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -3.7594   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -3.9551   -4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -4.7226   -1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    1.7326    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041    2.4122    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    3.3902    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    2.6095    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.9819    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.6977   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    2.2974   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5284    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.5672   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.1444    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.1430    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9604    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.3847    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.3224   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7195   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -3.2218   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2931   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -2.7030   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.7006    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    4.1700   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    2.2251   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    2.9992    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    0.8209    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178    0.7014    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.1383    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -5.0190   -4.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -3.4769   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -3.3612   -4.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-chloro-4-(2-(Trifluoromethyl)phenoxy)-quinoline	HMDB
7-chloro-4-(2-(Trifluoromethyl)phenoxy)quinoline	HMDB
15-Hydroxyheptadec-9-en-11,13-diyn-8-yl acetic acid	Generator

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.4238

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

Traditional Name

(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

CAS Registry Number

143966-09-0

SMILES

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

InChI Identifier

InChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+

InChI Key

AUQPBBOKCAROLF-DTQAZKPQSA-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
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0039735)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039735)

Source

Endogenous

Endogenous (HMDB: HMDB0039735)

Plant

Plant (HMDB: HMDB0039735)

Animal

Animal (HMDB: HMDB0039735)

Exogenous

Food

Food (HMDB: HMDB0039735)

Tea

Exogenous (HMDB: HMDB0039735)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039735)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039735)

Lipid metabolism pathway (HMDB: HMDB0039735)

Cellular process

Cell signaling (HMDB: HMDB0039735)

Biochemical process

Lipid transport (HMDB: HMDB0039735)

Role

Biological role

Energy source (HMDB: HMDB0039735)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039735)

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	0.0057 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.81	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	92.04 m³·mol⁻¹	ChemAxon
Polarizability	37.71 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]+	180.532	31661259
DarkChem	[M-H]-	181.065	31661259
DeepCCS	[M+H]+	176.003	30932474
DeepCCS	[M-H]-	173.645	30932474
DeepCCS	[M-2H]-	206.531	30932474
DeepCCS	[M+Na]+	182.096	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	181.4	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol	CCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC	3566.6	Standard polar	33892256
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol	CCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC	2369.9	Standard non polar	33892256
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol	CCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC	2363.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol,1TMS,isomer #1	CCCCCCCC(/C=C/C#CC#CC(CC)O[Si](C)(C)C)OC(C)=O	2318.2	Semi standard non polar	33892256
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol,1TBDMS,isomer #1	CCCCCCCC(/C=C/C#CC#CC(CC)O[Si](C)(C)C(C)(C)C)OC(C)=O	2537.8	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 - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9160000000-a7fe305288af9a2fa49f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9023000000-b35e06836d4e3a1a947c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 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 - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 10V, Positive-QTOF	splash10-0a4i-1196000000-6011ccecef9d59d96cf4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 20V, Positive-QTOF	splash10-07bk-6591000000-478cb2797d24aeedb4d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 40V, Positive-QTOF	splash10-052f-9230000000-2c7a6b4c132fe2dad613	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 10V, Negative-QTOF	splash10-0udi-3179000000-00537d8765f54d1ee07c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 20V, Negative-QTOF	splash10-0r03-5192000000-89c2f1e758bf7d479d5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 40V, Negative-QTOF	splash10-0a4l-9370000000-87f6e617ae780aa8741f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 10V, Negative-QTOF	splash10-0a4i-9012000000-c9f120b78712983b35af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 20V, Negative-QTOF	splash10-0a4i-9000000000-1ec74adbe020e37190ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 40V, Negative-QTOF	splash10-0a4i-9000000000-1096d56908771f023d1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 10V, Positive-QTOF	splash10-0002-0491000000-37e75bc25377059c332d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 20V, Positive-QTOF	splash10-0092-1590000000-e87adc8b6cfa5f2a22d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol 40V, Positive-QTOF	splash10-0200-9700000000-658d2060444c376f2978	2021-09-25	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

FDB019377

KNApSAcK ID

C00054890

Chemspider ID

35014867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752713

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 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol (HMDB0039735)

MOL for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

3D MOL for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

3D SDF for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

3D-SDF for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

PDB for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

3D PDB for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

SMILES for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

INCHI for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

Structure for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

3D Structure for HMDB0039735 (10-Acetoxy-8-heptadecene-4,6-diyn-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra