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Showing metabocard for 4-Hydroxy-16,18-tritriacontanedione (HMDB0039536)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:01:26 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039536
Secondary Accession Numbers
  • HMDB39536
Metabolite Identification
Common Name4-Hydroxy-16,18-tritriacontanedione
Description4-Hydroxy-16,18-tritriacontanedione 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 4-Hydroxy-16,18-tritriacontanedione.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)


  Mrv0541 05061311122D          

 36 35  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

HMDB0039536
     RDKit          3D
4-Hydroxy-16,18-tritriacontanedione
100 99  0  0  0  0  0  0  0  0999 V2000
   -7.0575    4.4797    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)


  Mrv0541 05061311122D          

 36 35  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039536

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3

> <INCHI_KEY>
IUABXSHIXYIRMH-UHFFFAOYSA-N

> <FORMULA>
C33H64O3

> <MOLECULAR_WEIGHT>
508.8595

> <EXACT_MASS>
508.485545914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.974974510708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxytritriacontane-16,18-dione

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
11.901272233999997

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.51627730533066

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252435337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2607797948705883

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
156.63930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxytritriacontane-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

HMDB0039536
     RDKit          3D
4-Hydroxy-16,18-tritriacontanedione
100 99  0  0  0  0  0  0  0  0999 V2000
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 36100  1  0
M  END
Download

PDB for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.824  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      58.490  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      57.157  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      55.823  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      55.823   9.129   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   26                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   18                                                       
CONECT   15   13   17                                                       
CONECT   16   13   19                                                       
CONECT   17   15   20                                                       
CONECT   18   14   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   27                                                       
CONECT   24   21   28                                                       
CONECT   25   22   29                                                       
CONECT   26    4   31                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   32   33                                                       
CONECT   31   26   27   34                                                  
CONECT   32   28   30   35                                                  
CONECT   33   29   30   36                                                  
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END
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3D PDB for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

COMPND    HMDB0039536
HETATM    1  C1  UNL     1      -7.057   4.480   0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.128   3.223  -0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.449   3.204  -0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.618   1.983  -1.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.567   0.709  -0.798  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.744  -0.478  -1.713  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.720  -1.798  -1.019  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.426  -2.081  -0.280  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.585  -3.453   0.348  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.383  -3.893   1.120  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.203  -3.924   0.169  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.973  -4.395   0.900  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.817  -4.419  -0.048  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.463  -3.090  -0.635  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.087  -2.113   0.457  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.725  -0.806  -0.119  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.457  -0.263  -0.919  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.432  -0.163   0.307  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.424  -1.122   1.028  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.851  -2.081   0.369  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.796  -1.019   2.452  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.814   0.327   3.039  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.651   1.406   2.522  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.116   1.265   2.463  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.673   0.245   1.552  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.202   0.248   1.642  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.808   1.557   1.293  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.506   2.085  -0.066  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.932   1.243  -1.212  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.417   0.993  -1.256  1.00  0.00           C  
HETATM   31  C29 UNL     1       8.208   2.279  -1.358  1.00  0.00           C  
HETATM   32  C30 UNL     1       9.695   2.017  -1.412  1.00  0.00           C  
HETATM   33  O3  UNL     1      10.160   1.358  -0.305  1.00  0.00           O  
HETATM   34  C31 UNL     1      10.127   1.329  -2.657  1.00  0.00           C  
HETATM   35  C32 UNL     1      11.622   1.114  -2.621  1.00  0.00           C  
HETATM   36  C33 UNL     1      12.094   0.274  -1.478  1.00  0.00           C  
HETATM   37  H1  UNL     1      -6.039   4.926   0.771  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.787   5.212   0.348  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.391   4.225   1.816  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.306   3.272  -0.801  1.00  0.00           H  
HETATM   41  H5  UNL     1      -7.014   2.349   0.627  1.00  0.00           H  
HETATM   42  H6  UNL     1      -9.263   3.339  -0.064  1.00  0.00           H  
HETATM   43  H7  UNL     1      -8.407   4.075  -1.502  1.00  0.00           H  
HETATM   44  H8  UNL     1      -7.768   1.989  -2.382  1.00  0.00           H  
HETATM   45  H9  UNL     1      -9.559   2.049  -2.199  1.00  0.00           H  
HETATM   46  H10 UNL     1      -9.433   0.779  -0.097  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.608   0.615  -0.267  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.032  -0.428  -2.562  1.00  0.00           H  
HETATM   49  H13 UNL     1      -9.766  -0.375  -2.163  1.00  0.00           H  
HETATM   50  H14 UNL     1      -8.918  -2.588  -1.757  1.00  0.00           H  
HETATM   51  H15 UNL     1      -9.511  -1.791  -0.225  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.609  -2.069  -1.032  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.220  -1.326   0.479  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.688  -4.167  -0.513  1.00  0.00           H  
HETATM   55  H19 UNL     1      -8.515  -3.458   0.955  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.563  -4.938   1.455  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.137  -3.285   1.994  1.00  0.00           H  
HETATM   58  H22 UNL     1      -5.444  -4.671  -0.618  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.970  -2.919  -0.224  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.807  -3.741   1.777  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.119  -5.434   1.281  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.029  -5.123  -0.886  1.00  0.00           H  
HETATM   63  H27 UNL     1      -1.913  -4.820   0.483  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.586  -3.259  -1.307  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.280  -2.733  -1.277  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.291  -2.477   1.097  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.002  -2.013   1.089  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.027   0.196  -0.651  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.685   0.737   0.896  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.625  -1.701   2.694  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.070  -1.562   3.060  1.00  0.00           H  
HETATM   72  H36 UNL     1       1.081   0.190   4.151  1.00  0.00           H  
HETATM   73  H37 UNL     1      -0.276   0.645   3.137  1.00  0.00           H  
HETATM   74  H38 UNL     1       1.322   1.785   1.507  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.440   2.332   3.181  1.00  0.00           H  
HETATM   76  H40 UNL     1       3.500   1.088   3.501  1.00  0.00           H  
HETATM   77  H41 UNL     1       3.555   2.255   2.157  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.306  -0.782   1.692  1.00  0.00           H  
HETATM   79  H43 UNL     1       3.466   0.577   0.480  1.00  0.00           H  
HETATM   80  H44 UNL     1       5.552  -0.593   1.006  1.00  0.00           H  
HETATM   81  H45 UNL     1       5.539  -0.011   2.676  1.00  0.00           H  
HETATM   82  H46 UNL     1       5.502   2.314   2.043  1.00  0.00           H  
HETATM   83  H47 UNL     1       6.945   1.524   1.441  1.00  0.00           H  
HETATM   84  H48 UNL     1       4.413   2.250  -0.146  1.00  0.00           H  
HETATM   85  H49 UNL     1       6.002   3.079  -0.148  1.00  0.00           H  
HETATM   86  H50 UNL     1       5.419   0.268  -1.277  1.00  0.00           H  
HETATM   87  H51 UNL     1       5.624   1.805  -2.144  1.00  0.00           H  
HETATM   88  H52 UNL     1       7.665   0.264  -2.051  1.00  0.00           H  
HETATM   89  H53 UNL     1       7.693   0.485  -0.284  1.00  0.00           H  
HETATM   90  H54 UNL     1       7.843   2.841  -2.230  1.00  0.00           H  
HETATM   91  H55 UNL     1       8.017   2.894  -0.458  1.00  0.00           H  
HETATM   92  H56 UNL     1      10.179   3.037  -1.422  1.00  0.00           H  
HETATM   93  H57 UNL     1       9.633   1.557   0.494  1.00  0.00           H  
HETATM   94  H58 UNL     1       9.931   1.914  -3.582  1.00  0.00           H  
HETATM   95  H59 UNL     1       9.660   0.331  -2.800  1.00  0.00           H  
HETATM   96  H60 UNL     1      12.170   2.101  -2.566  1.00  0.00           H  
HETATM   97  H61 UNL     1      11.990   0.656  -3.569  1.00  0.00           H  
HETATM   98  H62 UNL     1      12.397   0.862  -0.583  1.00  0.00           H  
HETATM   99  H63 UNL     1      12.972  -0.333  -1.839  1.00  0.00           H  
HETATM  100  H64 UNL     1      11.278  -0.459  -1.216  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   17   18
CONECT   18   19   68   69
CONECT   19   20   20   21
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   34   92
CONECT   33   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   98   99  100
END
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SMILES for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC
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INCHI for HMDB0039536 (4-Hydroxy-16,18-tritriacontanedione)

InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC33H64O3
Average Molecular Weight508.8595
Monoisotopic Molecular Weight508.485545914
IUPAC Name4-hydroxytritriacontane-16,18-dione
Traditional Name4-hydroxytritriacontane-16,18-dione
CAS Registry Number97191-41-8
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC
InChI Identifier
InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3
InChI KeyIUABXSHIXYIRMH-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.5e-05 g/LALOGPS
logP9.69ALOGPS
logP11.9ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity156.64 m³·mol⁻¹ChemAxon
Polarizability69.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+233.26230932474
DeepCCS[M-H]-230.71230932474
DeepCCS[M-2H]-264.82630932474
DeepCCS[M+Na]+240.17830932474
AllCCS[M+H]+249.432859911
AllCCS[M+H-H2O]+248.032859911
AllCCS[M+NH4]+250.732859911
AllCCS[M+Na]+251.132859911
AllCCS[M-H]-227.332859911
AllCCS[M+Na-2H]-231.332859911
AllCCS[M+HCOO]-235.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-16,18-tritriacontanedioneCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC3894.1Standard polar33892256
4-Hydroxy-16,18-tritriacontanedioneCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC3776.7Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedioneCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC3825.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-16,18-tritriacontanedione,1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C3869.6Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TMS,isomer #2CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C3948.3Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TMS,isomer #3CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C3887.4Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TMS,isomer #4CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C3887.2Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TMS,isomer #5CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C3948.3Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3937.8Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3682.8Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3906.1Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3687.0Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #3CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3906.6Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #3CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3687.0Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #4CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3937.8Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #4CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C3682.8Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #5CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3928.0Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #5CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3738.2Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #6CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3926.1Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #6CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3710.6Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #7CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3928.1Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TMS,isomer #7CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C)O[Si](C)(C)C3738.2Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3937.6Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3704.1Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3938.0Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3624.4Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #3CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3937.6Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TMS,isomer #3CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3704.1Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C4133.7Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C4216.7Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TBDMS,isomer #3CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C4153.9Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C4154.0Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,1TBDMS,isomer #5CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C4216.7Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4464.7Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3907.1Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4446.9Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3919.5Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4447.0Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3919.5Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4464.7Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3907.1Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #5CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4485.2Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #5CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3977.5Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #6CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4386.6Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #6CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3913.9Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #7CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4485.3Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,2TBDMS,isomer #7CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(O)CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3977.5Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4774.4Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4030.4Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4670.4Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3967.0Standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #3CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4774.4Semi standard non polar33892256
4-Hydroxy-16,18-tritriacontanedione,3TBDMS,isomer #3CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4030.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-6390200000-6f6a8f90e1595c217f022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione GC-MS (1 TMS) - 70eV, Positivesplash10-00oa-6985050000-6cd1c0accf8d3cb705ba2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 10V, Positive-QTOFsplash10-052f-0040950000-551bdacee40b4443a1c62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 20V, Positive-QTOFsplash10-000i-0390300000-cf205da5208a1f160aca2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 40V, Positive-QTOFsplash10-0f76-5960200000-20f5c1d05c52f0fff4f62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 10V, Negative-QTOFsplash10-0a4i-0030290000-a61c216c3e0efae13ddd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 20V, Negative-QTOFsplash10-0pbi-0090220000-1b29a4e66b38612a36942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 40V, Negative-QTOFsplash10-0pbc-9070000000-7ff0c9788e9921750a0e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 10V, Positive-QTOFsplash10-052f-2000930000-4802da1b25a90f2969cf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 20V, Positive-QTOFsplash10-05fu-6220900000-0efdb84390f47a3895ae2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 40V, Positive-QTOFsplash10-0a4j-9201000000-a8b51bca1cfd1aef3c8f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 10V, Negative-QTOFsplash10-0a4r-0000490000-8c0ef595dc58fa5e79902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 20V, Negative-QTOFsplash10-0a4r-1050970000-7cebe945ee563217e65d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-16,18-tritriacontanedione 40V, Negative-QTOFsplash10-0kk9-8096200000-af8ce6d60d136936b4832021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019152
KNApSAcK IDNot Available
Chemspider ID35014818
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86127859
PDB IDNot Available
ChEBI ID172722
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.