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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:30 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039537

Secondary Accession Numbers

HMDB39537

Metabolite Identification

Common Name

18-Hydroxy-16-tritriacontanone

Description

18-Hydroxy-16-tritriacontanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 18-Hydroxy-16-tritriacontanone.

Structure

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


  Mrv0541 05061311122D          

 35 34  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
   30.6197    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
   29.9052    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
   29.1907    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
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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  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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
M  END

HMDB0039537
     RDKit          3D
18-Hydroxy-16-tritriacontanone
101100  0  0  0  0  0  0  0  0999 V2000
   14.2313   -1.0811    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520   -0.7865    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1054    0.5445    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3251    2.4086   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6585   -0.4797   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 35101  1  0
M  END


  Mrv0541 05061311122D          

 35 34  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
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   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  6  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 33 30  1  0  0  0  0
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 35 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039537

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3

> <INCHI_KEY>
YICMKZPWMNXNFS-UHFFFAOYSA-N

> <FORMULA>
C33H66O2

> <MOLECULAR_WEIGHT>
494.8759

> <EXACT_MASS>
494.506281356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.2802060387099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-hydroxytritriacontan-16-one

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
12.724463055333334

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.19688817718017

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041232406233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646980796618

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
155.79210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxytritriacontan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039537
     RDKit          3D
18-Hydroxy-16-tritriacontanone
101100  0  0  0  0  0  0  0  0999 V2000
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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      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      57.157  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.823  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.485  11.439   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      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   35  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    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   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   32                                                       
CONECT   30   28   33                                                       
CONECT   31   32   33                                                       
CONECT   32   29   31   34                                                  
CONECT   33   30   31   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0039537
HETATM    1  C1  UNL     1      14.231  -1.081   0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.352  -0.786   1.926  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.358   0.282   1.512  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.553  -0.302   0.349  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.526   0.732  -0.122  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.760   0.083  -1.266  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.723   1.002  -1.822  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.757   1.385  -0.734  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.079   0.166  -0.160  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.105   0.545   0.941  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.004   1.444   0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.155   0.821  -0.580  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.524  -0.451  -0.066  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.699  -0.147   1.147  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.626   0.837   0.834  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.686   0.272  -0.165  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.710  -0.878  -0.500  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.330   1.225  -0.760  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.338   1.522   0.309  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.325   2.409  -0.155  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.952   0.246   0.810  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.658  -0.480  -0.312  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.312  -1.756   0.200  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.030  -2.504  -0.879  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.113  -1.710  -1.533  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.193  -1.243  -0.581  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.901  -2.375   0.099  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.949  -1.873   1.044  1.00  0.00           C  
HETATM   29  C27 UNL     1      -9.019  -1.032   0.386  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.983  -0.624   1.483  1.00  0.00           C  
HETATM   31  C29 UNL     1     -11.103   0.231   0.992  1.00  0.00           C  
HETATM   32  C30 UNL     1     -11.970  -0.394  -0.059  1.00  0.00           C  
HETATM   33  C31 UNL     1     -13.053   0.580  -0.454  1.00  0.00           C  
HETATM   34  C32 UNL     1     -12.523   1.869  -1.007  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.686   1.691  -2.233  1.00  0.00           C  
HETATM   36  H1  UNL     1      15.310  -1.127   1.066  1.00  0.00           H  
HETATM   37  H2  UNL     1      13.929  -2.026   0.288  1.00  0.00           H  
HETATM   38  H3  UNL     1      14.202  -0.226   0.006  1.00  0.00           H  
HETATM   39  H4  UNL     1      12.786  -1.699   2.183  1.00  0.00           H  
HETATM   40  H5  UNL     1      13.940  -0.417   2.797  1.00  0.00           H  
HETATM   41  H6  UNL     1      11.639   0.498   2.327  1.00  0.00           H  
HETATM   42  H7  UNL     1      12.861   1.211   1.236  1.00  0.00           H  
HETATM   43  H8  UNL     1      10.980  -1.158   0.748  1.00  0.00           H  
HETATM   44  H9  UNL     1      12.226  -0.619  -0.482  1.00  0.00           H  
HETATM   45  H10 UNL     1       9.854   0.877   0.761  1.00  0.00           H  
HETATM   46  H11 UNL     1      10.998   1.681  -0.428  1.00  0.00           H  
HETATM   47  H12 UNL     1      10.523  -0.054  -2.089  1.00  0.00           H  
HETATM   48  H13 UNL     1       9.361  -0.885  -0.932  1.00  0.00           H  
HETATM   49  H14 UNL     1       9.227   1.931  -2.166  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.209   0.470  -2.655  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.944   2.008  -1.188  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.296   1.962   0.033  1.00  0.00           H  
HETATM   53  H18 UNL     1       7.847  -0.471   0.337  1.00  0.00           H  
HETATM   54  H19 UNL     1       6.596  -0.431  -0.939  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.686  -0.388   1.351  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.680   0.992   1.809  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.427   1.743   1.387  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.390   2.406   0.063  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.799   0.571  -1.483  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.400   1.520  -0.980  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.924  -0.858  -0.921  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.315  -1.206   0.175  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.341   0.198   1.988  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.198  -1.104   1.466  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.088   1.783   0.475  1.00  0.00           H  
HETATM   66  H31 UNL     1       1.033   1.101   1.772  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.798   0.777  -1.644  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.202   2.176  -1.054  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.815   2.018   1.159  1.00  0.00           H  
HETATM   70  H35 UNL     1      -1.858   3.127  -0.674  1.00  0.00           H  
HETATM   71  H36 UNL     1      -1.156  -0.414   1.252  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.645   0.473   1.648  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.387   0.222  -0.757  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.958  -0.785  -1.103  1.00  0.00           H  
HETATM   75  H40 UNL     1      -2.483  -2.402   0.576  1.00  0.00           H  
HETATM   76  H41 UNL     1      -3.960  -1.554   1.086  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.305  -2.805  -1.638  1.00  0.00           H  
HETATM   78  H43 UNL     1      -4.489  -3.399  -0.417  1.00  0.00           H  
HETATM   79  H44 UNL     1      -5.596  -2.383  -2.293  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.720  -0.859  -2.125  1.00  0.00           H  
HETATM   81  H46 UNL     1      -6.948  -0.671  -1.193  1.00  0.00           H  
HETATM   82  H47 UNL     1      -5.813  -0.532   0.172  1.00  0.00           H  
HETATM   83  H48 UNL     1      -7.415  -3.034  -0.649  1.00  0.00           H  
HETATM   84  H49 UNL     1      -6.190  -3.004   0.682  1.00  0.00           H  
HETATM   85  H50 UNL     1      -7.403  -1.184   1.758  1.00  0.00           H  
HETATM   86  H51 UNL     1      -8.373  -2.662   1.687  1.00  0.00           H  
HETATM   87  H52 UNL     1      -8.502  -0.122  -0.033  1.00  0.00           H  
HETATM   88  H53 UNL     1      -9.495  -1.542  -0.452  1.00  0.00           H  
HETATM   89  H54 UNL     1     -10.344  -1.504   2.035  1.00  0.00           H  
HETATM   90  H55 UNL     1      -9.406  -0.019   2.212  1.00  0.00           H  
HETATM   91  H56 UNL     1     -10.711   1.229   0.681  1.00  0.00           H  
HETATM   92  H57 UNL     1     -11.761   0.434   1.882  1.00  0.00           H  
HETATM   93  H58 UNL     1     -12.484  -1.284   0.371  1.00  0.00           H  
HETATM   94  H59 UNL     1     -11.445  -0.724  -0.955  1.00  0.00           H  
HETATM   95  H60 UNL     1     -13.778   0.759   0.348  1.00  0.00           H  
HETATM   96  H61 UNL     1     -13.621   0.094  -1.292  1.00  0.00           H  
HETATM   97  H62 UNL     1     -11.980   2.498  -0.289  1.00  0.00           H  
HETATM   98  H63 UNL     1     -13.423   2.473  -1.315  1.00  0.00           H  
HETATM   99  H64 UNL     1     -11.726   2.639  -2.817  1.00  0.00           H  
HETATM  100  H65 UNL     1     -10.613   1.592  -1.902  1.00  0.00           H  
HETATM  101  H66 UNL     1     -12.017   0.811  -2.830  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   17   18
CONECT   18   19   67   68
CONECT   19   20   21   69
CONECT   20   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   99  100  101
END

HMDB0039537
     RDKit          3D
18-Hydroxy-16-tritriacontanone
101100  0  0  0  0  0  0  0  0999 V2000
   14.2313   -1.0811    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520   -0.7865    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577    0.2823    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534   -0.3024    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261    0.7324   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7602    0.0833   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    1.0024   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.3855   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.1664   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054    0.5445    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.4438    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    0.8213   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4508   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.1467    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    0.8374    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.2724   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.8785   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.2253   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.5218    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    2.4086   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.2465    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -0.4797   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7561    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -2.5036   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.7099   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -1.2434   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014   -2.3750    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -1.8727    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0188   -1.0317    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9829   -0.6240    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1026    0.2313    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699   -0.3936   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0533    0.5803   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5231    1.8692   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6862    1.6905   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099   -1.1273    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291   -2.0260    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2016   -0.2256    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   -1.6987    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9405   -0.4170    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390    0.4978    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    1.2114    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9801   -1.1580    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2263   -0.6186   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542    0.8767    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978    1.6809   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   -0.0540   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607   -0.8852   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    1.9308   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2089    0.4704   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    2.0078   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    1.9617    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -0.4710    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -0.4314   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -0.3878    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.9916    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    1.7435    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.4059    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.5708   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.5205   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.8580   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.2056    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1983    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -1.1042    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    1.7828    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    1.1007    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    0.7769   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    2.1759   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.0181    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    3.1265   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -0.4144    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    0.4728    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    0.2222   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -0.7851   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.4023    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -1.5541    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.8050   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -3.3988   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -2.3827   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -0.8587   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.6713   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -0.5323    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152   -3.0338   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -3.0037    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -1.1840    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3731   -2.6620    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024   -0.1220   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4949   -1.5418   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442   -1.5044    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   -0.0188    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7113    1.2292    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7609    0.4342    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4844   -1.2839    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4450   -0.7243   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7781    0.7586    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6205    0.0945   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9804    2.4982   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4234    2.4729   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7265    2.6392   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6126    1.5924   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0168    0.8112   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
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 15 65  1  0
 15 66  1  0
 18 67  1  0
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 19 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
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 24 77  1  0
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 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 35101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₆O₂

Average Molecular Weight

494.8759

Monoisotopic Molecular Weight

494.506281356

IUPAC Name

18-hydroxytritriacontan-16-one

Traditional Name

18-hydroxytritriacontan-16-one

CAS Registry Number

97191-42-9

SMILES

CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3

InChI Key

YICMKZPWMNXNFS-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
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039537)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039537)

Source

Endogenous

Endogenous (HMDB: HMDB0039537)

Animal

Animal (HMDB: HMDB0039537)

Exogenous

Food

Food (HMDB: HMDB0039537)

Exogenous (HMDB: HMDB0039537)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039537)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039537)

Lipid metabolism pathway (HMDB: HMDB0039537)

Cellular process

Cell signaling (HMDB: HMDB0039537)

Biochemical process

Lipid transport (HMDB: HMDB0039537)

Role

Biological role

Energy source (HMDB: HMDB0039537)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039537)

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	2.1e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	10.31	ALOGPS
logP	12.72	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	155.79 m³·mol⁻¹	ChemAxon
Polarizability	69.28 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]+	231.542	31661259
DarkChem	[M-H]-	233.15	31661259
DeepCCS	[M+H]+	227.183	30932474
DeepCCS	[M-H]-	224.632	30932474
DeepCCS	[M-2H]-	257.918	30932474
DeepCCS	[M+Na]+	233.526	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	247.7	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.8	32859911
AllCCS	[M-H]-	227.1	32859911
AllCCS	[M+Na-2H]-	230.9	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.42 minutes	32390414
Predicted by Siyang on May 30, 2022	39.7443 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4896.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1116.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	429.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	525.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	927.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1760.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1576.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3752.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	981.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3181.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1338.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	808.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	923.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	855.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-Hydroxy-16-tritriacontanone	CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC	3482.6	Standard polar	33892256
18-Hydroxy-16-tritriacontanone	CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC	3675.0	Standard non polar	33892256
18-Hydroxy-16-tritriacontanone	CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC	3670.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
18-Hydroxy-16-tritriacontanone,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C	3680.1	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3777.1	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3691.0	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3711.2	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3577.6	Standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3724.1	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3610.4	Standard non polar	33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3939.8	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4054.7	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4032.8	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4309.1	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3809.8	Standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4248.1	Semi standard non polar	33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3853.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-6975100000-21ffc280ef5200187276	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (1 TMS) - 70eV, Positive	splash10-0r09-5019430000-3e41584632ab08015570	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Positive-QTOF	splash10-002b-0010900000-810793967305c3d99d28	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Positive-QTOF	splash10-002b-2390300000-829e9fb89204173dca68	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Positive-QTOF	splash10-03dm-5985200000-9935acfc2b64549a3e54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Negative-QTOF	splash10-0006-0020900000-1c02ef00d9cc617cc912	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Negative-QTOF	splash10-0udl-0090400000-0ada7ce52e1dddcf3e0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Negative-QTOF	splash10-0zfr-5290000000-3c9a1d82100b2c682d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Negative-QTOF	splash10-0006-0010900000-528c96a8bc042354e037	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Negative-QTOF	splash10-0006-0040900000-934c8f031f1bfd0bfc04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Negative-QTOF	splash10-0zic-1095700000-7e866538fe31dd00fcbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Positive-QTOF	splash10-002b-3010900000-cc56322542d7893ae470	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Positive-QTOF	splash10-0a4i-9230300000-5f168036990e5355e4fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Positive-QTOF	splash10-0a4l-9100000000-c391e4e4f29f5a473b65	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019153

KNApSAcK ID

Not Available

Chemspider ID

35014819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127863

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878171

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 18-Hydroxy-16-tritriacontanone (HMDB0039537)

MOL for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

3D MOL for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

3D SDF for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

3D-SDF for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

PDB for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

3D PDB for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

SMILES for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

INCHI for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

Structure for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

3D Structure for HMDB0039537 (18-Hydroxy-16-tritriacontanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra