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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:19:03 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038035

Secondary Accession Numbers

HMDB38035

Metabolite Identification

Common Name

Panaquinquecol 1

Description

Panaquinquecol 1 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, panaquinquecol 1 is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Panaquinquecol 1.

Structure

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

HMDB0038035
     RDKit          3D
Panaquinquecol 1
 49 48  0  0  0  0  0  0  0  0999 V2000
    7.3908   -0.1159    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    1.1929    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    1.9077    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.9963    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.9755    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.2009   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.7274   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5408   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.5356   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.8276   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.8002   -1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7887   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.0750   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.5946   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.2925   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.3266    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.7572   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    1.7040    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.3709    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.3052    0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.7594    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -0.7113    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -0.6175    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    1.7461    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    2.3183   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.7486    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -3.1322   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -3.2214   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.2923   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -3.2124   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.0836   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.8154   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.7067   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.1573   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.3503   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.0949   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.7883   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    0.1521    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9665    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    0.3579   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.3660   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    2.4870    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.1208    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.7365    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    1.6648    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    3.2338    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.9632    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    0.3515    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.0949    2.6269 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  1  0
 10 11  1  0
 10 12  1  0
 12 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
 12 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061310112D          

 21 20  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.9059    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
    6.2901    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  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  1  0  0  0  0
 11  9  3  0  0  0  0
 12  8  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038035

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3

> <INCHI_KEY>
QSLYECSTHSYXDL-UHFFFAOYSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15223289393447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.9934193133333324

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.92779189665325

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.178665829604075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.318292352347237

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
87.92979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038035
     RDKit          3D
Panaquinquecol 1
 49 48  0  0  0  0  0  0  0  0999 V2000
    7.3908   -0.1159    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    1.1929    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    1.9077    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.9963    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.9755    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.2009   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.7274   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5408   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.5356   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.8276   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.8002   -1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7887   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.0750   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.5946   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.2925   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.3266    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.7572   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    1.7040    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.3709    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.3052    0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.7594    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -0.7113    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -0.6175    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    1.7461    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    2.3183   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.7486    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -3.1322   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -3.2214   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.2923   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -3.2124   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.0836   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.8154   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.7067   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.1573   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.3503   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.0949   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.7883   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    0.1521    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9665    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    0.3579   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.3660   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    2.4870    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.1208    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.7365    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    1.6648    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    3.2338    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.9632    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    0.3515    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.0949    2.6269 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  1  0
 10 11  1  0
 10 12  1  0
 12 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
 12 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.075   7.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.406   1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.742   7.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.407   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.741   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.074   7.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.408   7.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.408   9.391   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.072   2.461   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   21                                                            
CONECT    4    1    6                                                       
CONECT    5    2   16                                                       
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   17                                                       
CONECT   15   12   18                                                       
CONECT   16    5   13   19                                                  
CONECT   17   14   18   20                                                  
CONECT   18   15   17   21                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21    3   18                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0038035
HETATM    1  C1  UNL     1       7.391  -0.116   1.274  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.408   1.193   1.186  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.334   1.908   0.485  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.834   2.996   1.186  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.233   0.976   0.149  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.350   0.201  -0.127  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.328  -0.727  -0.446  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.462  -1.541  -0.714  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.437  -2.536  -1.026  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.226  -1.828  -1.544  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.729  -2.800  -1.848  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.344  -0.789  -0.616  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.381   0.075  -1.271  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.589  -0.595  -1.789  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.431  -1.293  -0.749  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.941  -0.327   0.300  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.795   0.757  -0.278  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.297   1.704   0.800  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.169   2.371   1.530  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.812  -1.305   0.577  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.132  -0.759   1.650  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.604  -0.711   0.844  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.193  -0.617   1.794  1.00  0.00           H  
HETATM   24  H3  UNL     1       8.219   1.746   1.633  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.784   2.318  -0.465  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.490   3.749   1.041  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.236  -3.132  -0.112  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.773  -3.221  -1.845  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.561  -1.292  -2.466  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.425  -3.212  -2.714  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.497  -0.084  -0.359  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.711   0.815  -0.491  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.923   0.707  -2.067  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.253   0.157  -2.291  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.399  -1.350  -2.580  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.824  -2.095  -0.298  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.280  -1.788  -1.277  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.106   0.152   0.835  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.529  -0.967   1.021  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.642   0.358  -0.851  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.177   1.366  -0.971  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.950   2.487   0.381  1.00  0.00           H  
HETATM   43  H22 UNL     1      -5.879   1.121   1.558  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.371   2.737   0.853  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.791   1.665   2.298  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.602   3.234   2.085  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.943  -0.963   1.622  1.00  0.00           H  
HETATM   48  H27 UNL     1      -0.227   0.352   1.690  1.00  0.00           H  
HETATM   49  H28 UNL     1      -0.593  -1.095   2.627  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4    5   25
CONECT    4   26
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   12   29
CONECT   11   30
CONECT   12   13   20   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   44   45   46
CONECT   20   21
CONECT   21   47   48   49
END

HMDB0038035
     RDKit          3D
Panaquinquecol 1
 49 48  0  0  0  0  0  0  0  0999 V2000
    7.3908   -0.1159    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    1.1929    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    1.9077    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.9963    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.9755    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.2009   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.7274   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5408   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.5356   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.8276   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.8002   -1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7887   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.0750   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.5946   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.2925   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.3266    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.7572   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    1.7040    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.3709    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.3052    0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.7594    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -0.7113    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -0.6175    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    1.7461    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    2.3183   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.7486    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -3.1322   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -3.2214   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.2923   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -3.2124   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.0836   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.8154   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.7067   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.1573   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.3503   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.0949   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.7883   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    0.1521    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9665    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    0.3579   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.3660   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    2.4870    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.1208    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.7365    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    1.6648    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    3.2338    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.9632    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    0.3515    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.0949    2.6269 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  1  0
 10 11  1  0
 10 12  1  0
 12 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
 12 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Methoxy-1-heptadecene-4,6-diyne-3,9-diol, 9ci	HMDB
PQ 1	HMDB

Chemical Formula

C₁₈H₂₈O₃

Average Molecular Weight

292.4131

Monoisotopic Molecular Weight

292.203844762

IUPAC Name

10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

Traditional Name

10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

CAS Registry Number

133921-57-0

SMILES

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

InChI Identifier

InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3

InChI Key

QSLYECSTHSYXDL-UHFFFAOYSA-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
Ether
Dialkyl ether
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

Cytoplasm (HMDB: HMDB0038035)
Cell membrane (HMDB: HMDB0038035)

Biofluid or Excreta

Urine (HMDB: HMDB0038035)

Cellular substructure

Membrane (HMDB: HMDB0038035)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038035)

Source

Endogenous

Endogenous (HMDB: HMDB0038035)

Plant

Plant (HMDB: HMDB0038035)

Animal

Animal (HMDB: HMDB0038035)

Exogenous

Food

Food (HMDB: HMDB0038035)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038035)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038035)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038035)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038035)

Nutrient

Nutrient (HMDB: HMDB0038035)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038035)

Emulsifier (HMDB: HMDB0038035)

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	3.91 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	0.012 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	87.93 m³·mol⁻¹	ChemAxon
Polarizability	36.15 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]+	175.711	31661259
DarkChem	[M-H]-	176.189	31661259
DeepCCS	[M+H]+	171.345	30932474
DeepCCS	[M-H]-	168.987	30932474
DeepCCS	[M-2H]-	201.874	30932474
DeepCCS	[M+Na]+	177.945	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.7	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 1	CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C	3779.7	Standard polar	33892256
Panaquinquecol 1	CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C	2237.7	Standard non polar	33892256
Panaquinquecol 1	CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C	2305.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 1,1TMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)OC	2265.4	Semi standard non polar	33892256
Panaquinquecol 1,1TMS,isomer #2	C=CC(C#CC#CCC(O)C(CCCCCCC)OC)O[Si](C)(C)C	2350.0	Semi standard non polar	33892256
Panaquinquecol 1,2TMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)OC)O[Si](C)(C)C	2372.4	Semi standard non polar	33892256
Panaquinquecol 1,1TBDMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)OC	2518.4	Semi standard non polar	33892256
Panaquinquecol 1,1TBDMS,isomer #2	C=CC(C#CC#CCC(O)C(CCCCCCC)OC)O[Si](C)(C)C(C)(C)C	2575.8	Semi standard non polar	33892256
Panaquinquecol 1,2TBDMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)OC)O[Si](C)(C)C(C)(C)C	2818.2	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 - Panaquinquecol 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vl-4960000000-81c0668c554c1f5bd0cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 1 GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9523300000-ccaf6ccc1a0af8c7840e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 1 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 - Panaquinquecol 1 10V, Positive-QTOF	splash10-0006-0290000000-53afa35b8f897edb8601	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 20V, Positive-QTOF	splash10-014i-6920000000-d230aa7f814e73a545f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 40V, Positive-QTOF	splash10-052f-9300000000-df857743a2ef5efa749b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 10V, Negative-QTOF	splash10-0006-0190000000-a2b902b056723f771e24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 20V, Negative-QTOF	splash10-006x-1940000000-122011615b3c7c84dbb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 40V, Negative-QTOF	splash10-00dr-7900000000-b08d88fae07e1568cf65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 10V, Positive-QTOF	splash10-0006-0390000000-8fe58af1918f2b0a2b7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 20V, Positive-QTOF	splash10-0gi0-6920000000-691742f75b2e6c5c446f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 40V, Positive-QTOF	splash10-0a59-9800000000-3f6bc6ad41452e6f66f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 10V, Negative-QTOF	splash10-0006-0090000000-54de512f1b8cb539b6fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 20V, Negative-QTOF	splash10-0006-2970000000-332c533615845520e36d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 1 40V, Negative-QTOF	splash10-066v-5930000000-ca7d40dc80bacd5e24bb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017245

KNApSAcK ID

C00057027

Chemspider ID

4478709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865421

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 Panaquinquecol 1 (HMDB0038035)

MOL for HMDB0038035 (Panaquinquecol 1)

3D MOL for HMDB0038035 (Panaquinquecol 1)

3D SDF for HMDB0038035 (Panaquinquecol 1)

3D-SDF for HMDB0038035 (Panaquinquecol 1)

PDB for HMDB0038035 (Panaquinquecol 1)

3D PDB for HMDB0038035 (Panaquinquecol 1)

SMILES for HMDB0038035 (Panaquinquecol 1)

INCHI for HMDB0038035 (Panaquinquecol 1)

Structure for HMDB0038035 (Panaquinquecol 1)

3D Structure for HMDB0038035 (Panaquinquecol 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra