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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:40:14 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041033

Secondary Accession Numbers

HMDB41033

Metabolite Identification

Common Name

1,7-Pentatriacontadien-11-ol

Description

1,7-Pentatriacontadien-11-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 1,7-Pentatriacontadien-11-ol.

Structure

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

  Mrv0541 05061312212D          

 36 35  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END

HMDB0041033
     RDKit          3D
1,7-Pentatriacontadien-11-ol
104103  0  0  0  0  0  0  0  0999 V2000
  -12.5672   -1.3354    3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9375   -0.7640    2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4395    1.0485   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4245    2.1409    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.6219    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    1.7777    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.5102    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.5089   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.3881   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35101  1  0
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 36104  1  0
M  END

  Mrv0541 05061312212D          

 36 35  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+

> <INCHI_KEY>
MUCYVLDLUUTKSG-ORIPQNMZSA-N

> <FORMULA>
C35H68O

> <MOLECULAR_WEIGHT>
504.9138

> <EXACT_MASS>
504.527016798

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78230787591714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-pentatriaconta-1,7-dien-11-ol

> <ALOGPS_LOGP>
10.92

> <JCHEM_LOGP>
13.971001007666665

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.57776754929646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.233884473937728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
165.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-pentatriaconta-1,7-dien-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041033
     RDKit          3D
1,7-Pentatriacontadien-11-ol
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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      22.743  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      64.087  21.601   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      64.087  20.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.753  19.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      62.753  17.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      61.419  16.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.419  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      60.086  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.752  15.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.418  14.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      54.751  13.131   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   27                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27   12   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   35                                                       
CONECT   35   33   34   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0041033
HETATM    1  C1  UNL     1     -12.567  -1.335   3.845  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.937  -0.764   2.741  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.127  -0.665   1.535  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.710  -1.029   1.727  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.002  -0.065   2.631  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.540  -0.496   2.792  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.002  -0.501   1.383  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.523  -1.620   0.894  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.948  -1.900  -0.414  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.726  -0.828  -1.382  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.561   0.121  -1.009  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.698   0.738   0.191  1.00  0.00           O  
HETATM   13  C12 UNL     1      -5.439   1.049  -2.163  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.464   2.120  -2.231  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.013   1.908  -2.269  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.273   1.302  -1.149  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.425   2.141   0.095  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.629   1.622   1.206  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.207   1.778   1.354  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.835   1.510   0.328  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.937   2.509  -0.753  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.907   2.388  -1.835  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.965   1.317  -2.817  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.232  -0.086  -2.391  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.570  -0.145  -1.618  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.814  -1.533  -1.220  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.981  -1.922  -0.450  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.360  -1.781  -0.918  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.875  -0.438  -1.275  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.358  -0.432  -1.670  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.259  -0.901  -0.548  1.00  0.00           C  
HETATM   32  C31 UNL     1      10.680  -0.840  -1.031  1.00  0.00           C  
HETATM   33  C32 UNL     1      11.610  -1.308   0.047  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.467  -0.418   1.257  1.00  0.00           C  
HETATM   35  C34 UNL     1      12.458  -0.888   2.337  1.00  0.00           C  
HETATM   36  C35 UNL     1      12.271   0.044   3.514  1.00  0.00           C  
HETATM   37  H1  UNL     1     -11.575  -1.794   3.923  1.00  0.00           H  
HETATM   38  H2  UNL     1     -13.238  -1.365   4.708  1.00  0.00           H  
HETATM   39  H3  UNL     1     -13.957  -0.321   2.733  1.00  0.00           H  
HETATM   40  H4  UNL     1     -12.587  -1.279   0.707  1.00  0.00           H  
HETATM   41  H5  UNL     1     -12.136   0.418   1.178  1.00  0.00           H  
HETATM   42  H6  UNL     1     -10.653  -2.077   2.105  1.00  0.00           H  
HETATM   43  H7  UNL     1     -10.232  -1.077   0.716  1.00  0.00           H  
HETATM   44  H8  UNL     1     -10.454   0.138   3.594  1.00  0.00           H  
HETATM   45  H9  UNL     1     -10.022   0.930   2.085  1.00  0.00           H  
HETATM   46  H10 UNL     1      -7.987   0.274   3.361  1.00  0.00           H  
HETATM   47  H11 UNL     1      -8.505  -1.501   3.209  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.052   0.379   0.784  1.00  0.00           H  
HETATM   49  H13 UNL     1      -7.551  -2.512   1.576  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.593  -2.737  -0.858  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.959  -2.458  -0.271  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.626  -0.217  -1.623  1.00  0.00           H  
HETATM   53  H17 UNL     1      -6.419  -1.267  -2.356  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.690  -0.565  -0.943  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.082   1.654   0.172  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.471   1.527  -2.330  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.373   0.408  -3.119  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.680   2.803  -3.150  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.679   2.873  -1.387  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.537   2.955  -2.407  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.755   1.378  -3.252  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.247   1.106  -1.430  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.691   0.290  -0.844  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.506   2.212   0.376  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.172   3.190  -0.205  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.864   0.488   1.355  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.104   2.000   2.209  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.052   2.845   1.743  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.073   1.142   2.305  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.817   1.461   0.910  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.695   0.493  -0.121  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.037   2.958  -1.097  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.332   3.469  -0.155  1.00  0.00           H  
HETATM   74  H38 UNL     1       1.878   3.414  -2.384  1.00  0.00           H  
HETATM   75  H39 UNL     1       2.976   2.454  -1.386  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.091   1.345  -3.552  1.00  0.00           H  
HETATM   77  H41 UNL     1       2.827   1.585  -3.537  1.00  0.00           H  
HETATM   78  H42 UNL     1       1.427  -0.517  -1.834  1.00  0.00           H  
HETATM   79  H43 UNL     1       2.376  -0.718  -3.336  1.00  0.00           H  
HETATM   80  H44 UNL     1       3.330   0.438  -0.675  1.00  0.00           H  
HETATM   81  H45 UNL     1       4.264   0.374  -2.258  1.00  0.00           H  
HETATM   82  H46 UNL     1       3.770  -2.159  -2.175  1.00  0.00           H  
HETATM   83  H47 UNL     1       2.895  -1.927  -0.670  1.00  0.00           H  
HETATM   84  H48 UNL     1       4.866  -3.027  -0.150  1.00  0.00           H  
HETATM   85  H49 UNL     1       4.951  -1.441   0.595  1.00  0.00           H  
HETATM   86  H50 UNL     1       7.018  -2.138  -0.057  1.00  0.00           H  
HETATM   87  H51 UNL     1       6.631  -2.555  -1.714  1.00  0.00           H  
HETATM   88  H52 UNL     1       6.645   0.326  -0.519  1.00  0.00           H  
HETATM   89  H53 UNL     1       6.390  -0.177  -2.275  1.00  0.00           H  
HETATM   90  H54 UNL     1       8.438  -1.085  -2.542  1.00  0.00           H  
HETATM   91  H55 UNL     1       8.595   0.614  -1.949  1.00  0.00           H  
HETATM   92  H56 UNL     1       9.151  -0.101   0.245  1.00  0.00           H  
HETATM   93  H57 UNL     1       8.987  -1.844  -0.092  1.00  0.00           H  
HETATM   94  H58 UNL     1      10.829  -1.376  -1.992  1.00  0.00           H  
HETATM   95  H59 UNL     1      10.986   0.221  -1.267  1.00  0.00           H  
HETATM   96  H60 UNL     1      11.297  -2.339   0.334  1.00  0.00           H  
HETATM   97  H61 UNL     1      12.671  -1.293  -0.280  1.00  0.00           H  
HETATM   98  H62 UNL     1      10.427  -0.482   1.678  1.00  0.00           H  
HETATM   99  H63 UNL     1      11.688   0.641   1.075  1.00  0.00           H  
HETATM  100  H64 UNL     1      12.203  -1.933   2.551  1.00  0.00           H  
HETATM  101  H65 UNL     1      13.476  -0.746   1.913  1.00  0.00           H  
HETATM  102  H66 UNL     1      11.276  -0.154   3.965  1.00  0.00           H  
HETATM  103  H67 UNL     1      13.101  -0.032   4.247  1.00  0.00           H  
HETATM  104  H68 UNL     1      12.218   1.081   3.106  1.00  0.00           H  
CONECT    1    2    2   37   38
CONECT    2    3   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8    8   48
CONECT    8    9   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   13   54
CONECT   12   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36  102  103  104
END

HMDB0041033
     RDKit          3D
1,7-Pentatriacontadien-11-ol
104103  0  0  0  0  0  0  0  0999 V2000
  -12.5672   -1.3354    3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9375   -0.7640    2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1267   -0.6654    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7099   -1.0285    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0017   -0.0648    2.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405   -0.4963    2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016   -0.5009    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228   -1.6196    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -1.9001   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -0.8277   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    0.1212   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.7379    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    1.0485   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.1196   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    1.9083   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.3023   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    2.1409    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.6219    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    1.7777    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.5102    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.5089   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.3881   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.3166   -2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.0864   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.1446   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.5329   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -1.9222   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.7807   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -0.4376   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583   -0.4323   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592   -0.9006   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -0.8400   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   -1.3077    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666   -0.4184    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4578   -0.8879    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2709    0.0436    3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5748   -1.7944    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2379   -1.3646    4.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9572   -0.3215    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5871   -1.2788    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1358    0.4184    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3759   -0.7180   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.4384   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.3735   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -2.1586   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8659   -3.0271   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.4411    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -2.1381   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -2.5545   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.3257   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -0.1774   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.0848   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    0.6136   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507   -0.1015    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   -1.8440   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291   -1.3755   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    0.2209   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970   -2.3391    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6708   -1.2931   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -0.4821    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877    0.6413    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027   -1.9332    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4760   -0.7456    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764   -0.1535    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1008   -0.0322    4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184    1.0811    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₈O

Average Molecular Weight

504.9138

Monoisotopic Molecular Weight

504.527016798

IUPAC Name

(7E)-pentatriaconta-1,7-dien-11-ol

Traditional Name

(7E)-pentatriaconta-1,7-dien-11-ol

CAS Registry Number

151454-18-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C

InChI Identifier

InChI=1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+

InChI Key

MUCYVLDLUUTKSG-ORIPQNMZSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041033)

Source

Endogenous

Endogenous (HMDB: HMDB0041033)

Plant

Plant (HMDB: HMDB0041033)

Animal

Animal (HMDB: HMDB0041033)

Exogenous

Food

Food (HMDB: HMDB0041033)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0041033)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041033)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041033)

Lipid metabolism pathway (HMDB: HMDB0041033)

Biochemical process

Lipid transport (HMDB: HMDB0041033)

Role

Biological role

Energy source (HMDB: HMDB0041033)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041033)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 - 69 °C	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	7.9e-06 g/L	ALOGPS
logP	10.92	ALOGPS
logP	13.97	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	18.58	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	165.67 m³·mol⁻¹	ChemAxon
Polarizability	72.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	236.452	31661259
DarkChem	[M-H]-	239.867	31661259
DeepCCS	[M+H]+	229.697	30932474
DeepCCS	[M-H]-	227.147	30932474
DeepCCS	[M-2H]-	261.174	30932474
DeepCCS	[M+Na]+	237.042	30932474
AllCCS	[M+H]+	244.9	32859911
AllCCS	[M+H-H2O]+	243.5	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.7	32859911
AllCCS	[M-H]-	234.8	32859911
AllCCS	[M+Na-2H]-	240.0	32859911
AllCCS	[M+HCOO]-	246.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,7-Pentatriacontadien-11-ol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C	3285.8	Standard polar	33892256
1,7-Pentatriacontadien-11-ol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C	3505.1	Standard non polar	33892256
1,7-Pentatriacontadien-11-ol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C	3690.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,7-Pentatriacontadien-11-ol,1TMS,isomer #1	C=CCCCC/C=C/CCC(CCCCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3728.3	Semi standard non polar	33892256
1,7-Pentatriacontadien-11-ol,1TBDMS,isomer #1	C=CCCCC/C=C/CCC(CCCCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4035.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Pentatriacontadien-11-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5902700000-e8581566ecb9fb38031e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Pentatriacontadien-11-ol GC-MS (1 TMS) - 70eV, Positive	splash10-01w0-9610150000-3262835cb7cccfac9735	2017-10-06	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 - 1,7-Pentatriacontadien-11-ol 10V, Positive-QTOF	splash10-052r-0000970000-7483891a3463f98eea43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Positive-QTOF	splash10-000i-4559620000-1b6bd36313ba73152c4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Positive-QTOF	splash10-000f-4679400000-1eb62eff8aaca1f38007	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Negative-QTOF	splash10-0udi-0000190000-ff76616ca8df7855d354	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Negative-QTOF	splash10-0udr-0102490000-9f52fcad271f67bd0543	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Negative-QTOF	splash10-000i-1509400000-ed04eecf93e8a132111f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Positive-QTOF	splash10-052r-2002940000-a5140624ddba463d5811	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Positive-QTOF	splash10-000i-4004910000-8b34f6820afb109f1430	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Positive-QTOF	splash10-0a4l-9100000000-5de21f92412b48fe27bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Negative-QTOF	splash10-0udi-0000090000-3acbd761554e820e3d5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Negative-QTOF	splash10-0udi-0101390000-180efd9af8a233c5c8db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Negative-QTOF	splash10-0541-0300900000-4bd52c4d8099b04f9921	2021-09-24	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

FDB020903

KNApSAcK ID

C00057099

Chemspider ID

35015080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753013

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 1,7-Pentatriacontadien-11-ol (HMDB0041033)

MOL for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

3D MOL for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

3D SDF for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

3D-SDF for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

PDB for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

3D PDB for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

SMILES for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

INCHI for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

Structure for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

3D Structure for HMDB0041033 (1,7-Pentatriacontadien-11-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra