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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:44:57 UTC

Update Date

2021-09-23 06:44:57 UTC

HMDB ID

HMDB0302118

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dotriacontan-14-ol

Description

Dotriacontan-14-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Dotriacontan-14-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dotriacontan-14-ol can be found in common pea, which makes dotriacontan-14-ol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212192D          

 33 32  0  0  0  0            999 V2000
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   -0.4346   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4372   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END

HMDB0302118
     RDKit          3D
Dotriacontan-14-ol
 99 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212192D          

 33 32  0  0  0  0            999 V2000
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  1 18  1  0  0  0  0
  1  4  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0302118

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3

> <INCHI_KEY>
AAJMNFSMEOFKKL-UHFFFAOYSA-N

> <FORMULA>
C32H66O

> <MOLECULAR_WEIGHT>
466.8658

> <EXACT_MASS>
466.511366734

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
68.48455381990749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontan-14-ol

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
13.303204655666665

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
150.7037

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontan-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302118
     RDKit          3D
Dotriacontan-14-ol
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.145  -0.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.145  -3.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.811  -2.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.811  -1.375   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.145   0.935   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -19.483  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.149  -0.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.815  -1.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.482  -0.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.148  -1.375   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.814  -0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.481  -1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.147  -0.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.813  -1.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.480  -0.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.146  -1.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.812  -0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.479  -1.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.817  -3.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.483  -2.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.149  -3.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.815  -2.915   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.482  -3.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.148  -2.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.814  -3.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.481  -2.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.147  -3.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.813  -2.915   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.480  -3.685   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.146  -2.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.812  -3.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.479  -2.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -22.150  -2.915   0.000  0.00  0.00           C+0
CONECT    1   18    4    5                                                  
CONECT    2   32    3                                                       
CONECT    3    2    4                                                       
CONECT    4    1    3                                                       
CONECT    5    1                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    1   17                                                       
CONECT   19   20   33                                                       
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   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32    2   31                                                       
CONECT   33   19                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0302118
HETATM    1  C1  UNL     1     -12.898   0.835  -1.357  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.800   0.833  -2.406  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.435   0.522  -1.720  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.584  -0.800  -1.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.468  -1.363  -0.347  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.191  -1.779  -0.945  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.443  -0.738  -1.665  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.081  -1.189  -2.151  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.114  -1.679  -1.190  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.570  -0.880  -0.087  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.418  -0.335   0.965  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.787   0.422   2.084  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.065   1.665   1.862  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.870   1.770   1.030  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.719   0.880   1.424  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.310   1.236   2.816  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.182   0.444   3.381  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.077   0.580   2.564  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.201  -0.227   3.160  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.869  -1.588   3.213  1.00  0.00           O  
HETATM   21  C20 UNL     1       3.501  -0.036   2.432  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.395  -0.450   0.998  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.708  -0.276   0.261  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.180   1.136   0.255  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.528   1.288  -0.479  1.00  0.00           C  
HETATM   26  C25 UNL     1       6.418   0.851  -1.894  1.00  0.00           C  
HETATM   27  C26 UNL     1       7.594   1.069  -2.761  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.907   0.498  -2.446  1.00  0.00           C  
HETATM   29  C28 UNL     1       9.637   1.008  -1.271  1.00  0.00           C  
HETATM   30  C29 UNL     1      10.982   0.304  -1.091  1.00  0.00           C  
HETATM   31  C30 UNL     1      10.855  -1.170  -0.897  1.00  0.00           C  
HETATM   32  C31 UNL     1      12.246  -1.762  -0.723  1.00  0.00           C  
HETATM   33  C32 UNL     1      12.951  -1.162   0.483  1.00  0.00           C  
HETATM   34  H1  UNL     1     -12.448   1.058  -0.377  1.00  0.00           H  
HETATM   35  H2  UNL     1     -13.370  -0.179  -1.269  1.00  0.00           H  
HETATM   36  H3  UNL     1     -13.669   1.581  -1.667  1.00  0.00           H  
HETATM   37  H4  UNL     1     -11.693   1.820  -2.892  1.00  0.00           H  
HETATM   38  H5  UNL     1     -11.997   0.084  -3.195  1.00  0.00           H  
HETATM   39  H6  UNL     1     -10.357   1.346  -0.953  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.671   0.717  -2.451  1.00  0.00           H  
HETATM   41  H8  UNL     1     -11.515  -0.759  -0.457  1.00  0.00           H  
HETATM   42  H9  UNL     1     -10.826  -1.537  -1.935  1.00  0.00           H  
HETATM   43  H10 UNL     1      -9.247  -0.701   0.588  1.00  0.00           H  
HETATM   44  H11 UNL     1      -9.869  -2.303   0.205  1.00  0.00           H  
HETATM   45  H12 UNL     1      -8.405  -2.685  -1.611  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.595  -2.241  -0.100  1.00  0.00           H  
HETATM   47  H14 UNL     1      -8.069  -0.615  -2.656  1.00  0.00           H  
HETATM   48  H15 UNL     1      -7.524   0.237  -1.229  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.325  -2.042  -2.861  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.657  -0.427  -2.879  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.494  -2.703  -0.824  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.193  -2.037  -1.777  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.785  -1.546   0.418  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.910  -0.055  -0.492  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.973  -1.194   1.486  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.267   0.300   0.622  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.221  -0.326   2.721  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.665   0.659   2.791  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.825   2.401   1.410  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.880   2.192   2.869  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.949   1.840  -0.056  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.439   2.833   1.278  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.867   1.156   0.744  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.904  -0.182   1.262  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.183   1.241   3.521  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.971   2.315   2.816  1.00  0.00           H  
HETATM   67  H34 UNL     1      -0.449  -0.624   3.490  1.00  0.00           H  
HETATM   68  H35 UNL     1       0.017   0.825   4.401  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.899   0.247   1.507  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.407   1.638   2.534  1.00  0.00           H  
HETATM   71  H38 UNL     1       2.302   0.118   4.224  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.744  -2.083   3.293  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.821   1.028   2.558  1.00  0.00           H  
HETATM   74  H41 UNL     1       4.274  -0.653   2.928  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.139  -1.513   0.959  1.00  0.00           H  
HETATM   76  H43 UNL     1       2.624   0.120   0.450  1.00  0.00           H  
HETATM   77  H44 UNL     1       4.511  -0.616  -0.780  1.00  0.00           H  
HETATM   78  H45 UNL     1       5.470  -0.931   0.716  1.00  0.00           H  
HETATM   79  H46 UNL     1       4.471   1.784  -0.309  1.00  0.00           H  
HETATM   80  H47 UNL     1       5.283   1.567   1.270  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.178   0.547   0.099  1.00  0.00           H  
HETATM   82  H49 UNL     1       6.856   2.313  -0.340  1.00  0.00           H  
HETATM   83  H50 UNL     1       5.508   1.381  -2.309  1.00  0.00           H  
HETATM   84  H51 UNL     1       6.081  -0.238  -1.952  1.00  0.00           H  
HETATM   85  H52 UNL     1       7.295   0.700  -3.821  1.00  0.00           H  
HETATM   86  H53 UNL     1       7.710   2.201  -2.978  1.00  0.00           H  
HETATM   87  H54 UNL     1       8.810  -0.629  -2.321  1.00  0.00           H  
HETATM   88  H55 UNL     1       9.570   0.670  -3.357  1.00  0.00           H  
HETATM   89  H56 UNL     1       9.964   2.080  -1.540  1.00  0.00           H  
HETATM   90  H57 UNL     1       9.116   1.106  -0.349  1.00  0.00           H  
HETATM   91  H58 UNL     1      11.487   0.730  -0.186  1.00  0.00           H  
HETATM   92  H59 UNL     1      11.612   0.517  -1.970  1.00  0.00           H  
HETATM   93  H60 UNL     1      10.437  -1.688  -1.800  1.00  0.00           H  
HETATM   94  H61 UNL     1      10.246  -1.459  -0.041  1.00  0.00           H  
HETATM   95  H62 UNL     1      12.852  -1.668  -1.646  1.00  0.00           H  
HETATM   96  H63 UNL     1      12.107  -2.852  -0.511  1.00  0.00           H  
HETATM   97  H64 UNL     1      13.569  -1.925   0.974  1.00  0.00           H  
HETATM   98  H65 UNL     1      12.163  -0.870   1.210  1.00  0.00           H  
HETATM   99  H66 UNL     1      13.581  -0.337   0.145  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   21   71
CONECT   20   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   97   98   99
END

HMDB0302118
     RDKit          3D
Dotriacontan-14-ol
 99 98  0  0  0  0  0  0  0  0999 V2000
  -12.8977    0.8353   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8003    0.8335   -2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4353    0.5222   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5839   -0.8004   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4679   -1.3626   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907   -1.7788   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432   -0.7379   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812   -1.1885   -2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -1.6790   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -0.8804   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.3354    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.4222    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.6647    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.7700    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.8797    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    1.2364    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.4439    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.5801    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.2267    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.5880    3.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.0356    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.4503    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.2759    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    1.1358    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    1.2876   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.8512   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    1.0685   -2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    0.4980   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366    1.0081   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    0.3035   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553   -1.1703   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2464   -1.7615   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507   -1.1620    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4485    1.0580   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3699   -0.1794   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6691    1.5808   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    1.8195   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9973    0.0835   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3565    1.3456   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708    0.7173   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5154   -0.7588   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8258   -1.5366   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -0.7014    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690   -2.3028    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4053   -2.6851   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -2.2408   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694   -0.6151   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    0.2368   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249   -2.0418   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572   -0.4270   -2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -2.7028   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -2.0367   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -1.5456    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -0.0548   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732   -1.1937    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675    0.3005    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -0.3264    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    0.6593    2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    2.4010    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    2.1920    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    1.8400   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    2.8334    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.1561    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.1823    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.2409    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    2.3147    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.6239    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    0.8247    4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    0.2465    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    1.6378    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1181    4.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.0832    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.0278    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -0.6531    2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -1.5132    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    0.1197    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -0.6161   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -0.9307    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    1.7839   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    1.5674    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.5465    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    2.3126   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    1.3808   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806   -0.2377   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7001   -3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7097    2.2010   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096   -0.6288   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701    0.6696   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    2.0804   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    1.1058   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868    0.7304   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6122    0.5169   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4369   -1.6882   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -1.4591   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8524   -1.6677   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1066   -2.8517   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690   -1.9248    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1634   -0.8698    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5811   -0.3368    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 33 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₆₆O

Average Molecular Weight

466.8658

Monoisotopic Molecular Weight

466.511366734

IUPAC Name

dotriacontan-14-ol

Traditional Name

dotriacontan-14-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3

InChI Key

AAJMNFSMEOFKKL-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
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

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
logP	10.62	ALOGPS
logP	13.3	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	29	ChemAxon
Refractivity	150.7 m³·mol⁻¹	ChemAxon
Polarizability	68.48 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
AllCCS	[M+H]+	246.303	32859911
AllCCS	[M+H-H2O]+	244.745	32859911
AllCCS	[M+Na]+	248.142	32859911
AllCCS	[M+NH4]+	247.734	32859911
AllCCS	[M-H]-	224.724	32859911
AllCCS	[M+Na-2H]-	228.036	32859911
AllCCS	[M+HCOO]-	231.824	32859911
DeepCCS	[M+H]+	221.872	30932474
DeepCCS	[M-H]-	219.322	30932474
DeepCCS	[M-2H]-	252.525	30932474
DeepCCS	[M+Na]+	228.215	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 10V, Positive-QTOF	splash10-00kb-0000900000-cf658430796c5f160fc1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 20V, Positive-QTOF	splash10-00kb-3477900000-62ba8e37cb510ba66d1c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 40V, Positive-QTOF	splash10-0f76-4497100000-e280209dcb279fa8a145	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 10V, Negative-QTOF	splash10-014i-0000900000-0918a4367847af9c5be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 20V, Negative-QTOF	splash10-014i-0020900000-0d9a170fd85c33a33df3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 40V, Negative-QTOF	splash10-0002-0192200000-a66cbbe036f2ceee44f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 10V, Positive-QTOF	splash10-00kb-1001900000-70b4811ca8e729176816	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 20V, Positive-QTOF	splash10-0002-8014900000-46160d071aa298a9a351	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-ece35fe6fa34264f9c70	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 10V, Negative-QTOF	splash10-014i-0000900000-48f42513dc0b7cf550c9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 20V, Negative-QTOF	splash10-014i-0000900000-93d047db9c42981bc7ec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontan-14-ol 40V, Negative-QTOF	splash10-015a-0039800000-08988084578f16d285cd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001879

KNApSAcK ID

Not Available

Chemspider ID

59696287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134497653

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

Not Available

Showing metabocard for Dotriacontan-14-ol (HMDB0302118)

MOL for HMDB0302118 (Dotriacontan-14-ol)

3D MOL for HMDB0302118 (Dotriacontan-14-ol)

3D SDF for HMDB0302118 (Dotriacontan-14-ol)

3D-SDF for HMDB0302118 (Dotriacontan-14-ol)

PDB for HMDB0302118 (Dotriacontan-14-ol)

3D PDB for HMDB0302118 (Dotriacontan-14-ol)

SMILES for HMDB0302118 (Dotriacontan-14-ol)

INCHI for HMDB0302118 (Dotriacontan-14-ol)

Structure for HMDB0302118 (Dotriacontan-14-ol)

3D Structure for HMDB0302118 (Dotriacontan-14-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra