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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:33 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031034

Secondary Accession Numbers

HMDB31034

Metabolite Identification

Common Name

Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one

Description

Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 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 significant number of articles have been published on Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one.

Structure

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


  Mrv0541 05061305402D          

 37 37  0  0  0  0            999 V2000
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  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
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 15  7  1  0  0  0  0
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 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  4  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
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 33 26  1  0  0  0  0
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 34 27  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  2  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END

HMDB0031034
     RDKit          3D
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
103103  0  0  0  0  0  0  0  0999 V2000
  -10.3602    2.9883    3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305402D          

 37 37  0  0  0  0            999 V2000
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031034

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3

> <INCHI_KEY>
JYPKFERLDBSINL-UHFFFAOYSA-N

> <FORMULA>
C34H66O3

> <MOLECULAR_WEIGHT>
522.886

> <EXACT_MASS>
522.501195978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.82047536365491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
11.604410106333333

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17661743448626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721547534155709

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
159.54760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031034
     RDKit          3D
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
103103  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     -18.672  30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  30.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  30.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  30.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  30.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  30.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671  30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  30.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  30.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  33.110   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  32.340   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338  34.650   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004  32.340   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   15                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   17                                                       
CONECT   15    7   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   29                                                       
CONECT   22   19   30                                                       
CONECT   23   20   32                                                       
CONECT   24   25   29                                                       
CONECT   25   24   30                                                       
CONECT   26   31   33                                                       
CONECT   27   31   34                                                       
CONECT   28   32   33                                                       
CONECT   29    2   21   24                                                  
CONECT   30    3   22   25                                                  
CONECT   31    4   26   27                                                  
CONECT   32   23   28   35                                                  
CONECT   33   26   28   37                                                  
CONECT   34   27   36   37                                                  
CONECT   35   32                                                            
CONECT   36   34                                                            
CONECT   37   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0031034
HETATM    1  C1  UNL     1     -10.360   2.988   3.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.877   2.395   2.627  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.399   2.098   2.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.828   1.495   1.506  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.979   2.412   0.341  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.399   1.798  -0.897  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.077   0.514  -1.257  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.479  -0.069  -2.529  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.675   0.947  -3.632  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.991  -0.335  -2.400  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.698  -1.300  -1.294  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.178  -1.572  -1.167  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.471  -0.295  -0.884  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.738  -2.361  -2.322  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.348  -2.767  -2.480  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.700  -3.606  -1.469  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.395  -3.074  -0.128  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.412  -1.890  -0.208  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.873  -2.371  -0.819  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.901  -1.302  -0.945  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.317  -0.698   0.355  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.876  -1.651   1.333  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.026  -2.495   1.016  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.345  -1.916   0.655  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.409  -1.138  -0.598  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.775  -0.615  -0.971  1.00  0.00           C  
HETATM   27  C27 UNL     1       7.400   0.317   0.019  1.00  0.00           C  
HETATM   28  O1  UNL     1       7.584  -0.280   1.237  1.00  0.00           O  
HETATM   29  C28 UNL     1       8.723   0.752  -0.577  1.00  0.00           C  
HETATM   30  C29 UNL     1       9.506   1.692   0.260  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.890   1.184   1.624  1.00  0.00           C  
HETATM   32  C31 UNL     1      10.821   2.257   2.210  1.00  0.00           C  
HETATM   33  C32 UNL     1      12.026   2.458   1.343  1.00  0.00           C  
HETATM   34  C33 UNL     1      10.032   3.524   2.444  1.00  0.00           C  
HETATM   35  C34 UNL     1       9.379   3.921   1.174  1.00  0.00           C  
HETATM   36  O2  UNL     1       9.316   5.157   0.844  1.00  0.00           O  
HETATM   37  O3  UNL     1       8.847   2.923   0.371  1.00  0.00           O  
HETATM   38  H1  UNL     1      -9.989   2.330   4.744  1.00  0.00           H  
HETATM   39  H2  UNL     1      -9.923   3.995   4.101  1.00  0.00           H  
HETATM   40  H3  UNL     1     -11.470   2.987   3.999  1.00  0.00           H  
HETATM   41  H4  UNL     1     -10.441   1.430   2.503  1.00  0.00           H  
HETATM   42  H5  UNL     1     -10.092   3.119   1.828  1.00  0.00           H  
HETATM   43  H6  UNL     1      -8.285   1.385   3.600  1.00  0.00           H  
HETATM   44  H7  UNL     1      -7.889   3.040   3.065  1.00  0.00           H  
HETATM   45  H8  UNL     1      -8.324   0.543   1.323  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.747   1.328   1.685  1.00  0.00           H  
HETATM   47  H10 UNL     1      -7.547   3.421   0.542  1.00  0.00           H  
HETATM   48  H11 UNL     1      -9.076   2.519   0.151  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.314   1.601  -0.695  1.00  0.00           H  
HETATM   50  H13 UNL     1      -7.490   2.545  -1.735  1.00  0.00           H  
HETATM   51  H14 UNL     1      -9.147   0.709  -1.469  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.987  -0.236  -0.445  1.00  0.00           H  
HETATM   53  H16 UNL     1      -7.996  -1.014  -2.793  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.478   0.466  -4.621  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.926   1.772  -3.535  1.00  0.00           H  
HETATM   56  H19 UNL     1      -8.718   1.346  -3.618  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.696  -0.809  -3.365  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.445   0.611  -2.243  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.170  -2.270  -1.490  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.081  -0.942  -0.314  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.120  -2.213  -0.233  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.869  -0.375   0.052  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.194   0.510  -0.696  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.781   0.030  -1.684  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.017  -1.806  -3.281  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.440  -3.284  -2.341  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.285  -3.346  -3.473  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.746  -1.814  -2.682  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.745  -4.080  -1.866  1.00  0.00           H  
HETATM   70  H33 UNL     1      -2.366  -4.535  -1.304  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.765  -3.886   0.391  1.00  0.00           H  
HETATM   72  H35 UNL     1      -2.197  -2.883   0.563  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.800  -1.090  -0.869  1.00  0.00           H  
HETATM   74  H37 UNL     1      -0.312  -1.454   0.796  1.00  0.00           H  
HETATM   75  H38 UNL     1       0.705  -2.774  -1.856  1.00  0.00           H  
HETATM   76  H39 UNL     1       1.264  -3.233  -0.234  1.00  0.00           H  
HETATM   77  H40 UNL     1       1.401  -0.462  -1.523  1.00  0.00           H  
HETATM   78  H41 UNL     1       2.750  -1.591  -1.605  1.00  0.00           H  
HETATM   79  H42 UNL     1       1.305  -0.368   0.832  1.00  0.00           H  
HETATM   80  H43 UNL     1       2.844   0.250   0.219  1.00  0.00           H  
HETATM   81  H44 UNL     1       2.044  -2.266   1.798  1.00  0.00           H  
HETATM   82  H45 UNL     1       3.191  -1.013   2.239  1.00  0.00           H  
HETATM   83  H46 UNL     1       3.752  -3.336   0.289  1.00  0.00           H  
HETATM   84  H47 UNL     1       4.226  -3.118   1.966  1.00  0.00           H  
HETATM   85  H48 UNL     1       6.118  -2.735   0.698  1.00  0.00           H  
HETATM   86  H49 UNL     1       5.583  -1.194   1.513  1.00  0.00           H  
HETATM   87  H50 UNL     1       5.160  -1.867  -1.436  1.00  0.00           H  
HETATM   88  H51 UNL     1       4.703  -0.325  -0.735  1.00  0.00           H  
HETATM   89  H52 UNL     1       7.451  -1.492  -1.200  1.00  0.00           H  
HETATM   90  H53 UNL     1       6.639  -0.127  -1.979  1.00  0.00           H  
HETATM   91  H54 UNL     1       6.707   1.205   0.077  1.00  0.00           H  
HETATM   92  H55 UNL     1       8.062  -1.139   1.126  1.00  0.00           H  
HETATM   93  H56 UNL     1       9.282  -0.197  -0.790  1.00  0.00           H  
HETATM   94  H57 UNL     1       8.489   1.176  -1.574  1.00  0.00           H  
HETATM   95  H58 UNL     1      10.471   1.889  -0.302  1.00  0.00           H  
HETATM   96  H59 UNL     1      10.487   0.272   1.516  1.00  0.00           H  
HETATM   97  H60 UNL     1       9.057   1.122   2.334  1.00  0.00           H  
HETATM   98  H61 UNL     1      11.122   1.877   3.214  1.00  0.00           H  
HETATM   99  H62 UNL     1      12.940   2.558   1.960  1.00  0.00           H  
HETATM  100  H63 UNL     1      12.172   1.495   0.772  1.00  0.00           H  
HETATM  101  H64 UNL     1      11.925   3.292   0.617  1.00  0.00           H  
HETATM  102  H65 UNL     1      10.705   4.356   2.737  1.00  0.00           H  
HETATM  103  H66 UNL     1       9.270   3.322   3.225  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   10   53
CONECT    9   54   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   61
CONECT   13   62   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   77   78
CONECT   21   22   79   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   93   94
CONECT   30   31   37   95
CONECT   31   32   96   97
CONECT   32   33   34   98
CONECT   33   99  100  101
CONECT   34   35  102  103
CONECT   35   36   36   37
END

HMDB0031034
     RDKit          3D
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
103103  0  0  0  0  0  0  0  0999 V2000
  -10.3602    2.9883    3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8771    2.3947    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3991    2.0982    2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276    1.4950    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    2.4120    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3991    1.7977   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.5145   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -0.0689   -2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753    0.9465   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906   -0.3346   -2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -1.3001   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -1.5719   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.2951   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.3612   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -2.7666   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -3.6058   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.0737   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.8896   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.3712   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.3024   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -0.6975    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -1.6509    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.4954    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.9164    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -1.1384   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -0.6154   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.3165    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.2804    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7232    0.7521   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060    1.6917    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    1.1842    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211    2.2573    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.4580    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316    3.5242    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786    3.9212    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    5.1571    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    2.9230    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9888    2.3304    4.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9231    3.9952    4.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4699    2.9872    3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4407    1.4299    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0920    3.1189    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8889    3.0400    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7446   -4.0796   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4008   -0.4616   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.5907   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.3679    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.2500    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -2.2655    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.0135    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -3.3356    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -3.1182    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -2.7347    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -1.1937    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -1.8670   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.3248   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.4921   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -0.1271   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.2053    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.1388    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -0.1972   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    1.1758   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707    1.8885   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    0.2716    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    1.1222    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219    1.8767    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397    2.5576    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    1.4945    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.2924    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    4.3557    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.3219    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-3,21,24-trimethylhentriacontan-5-olide	HMDB

Chemical Formula

C₃₄H₆₆O₃

Average Molecular Weight

522.886

Monoisotopic Molecular Weight

522.501195978

IUPAC Name

6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

Traditional Name

6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

CAS Registry Number

60797-23-1

SMILES

CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1

InChI Identifier

InChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3

InChI Key

JYPKFERLDBSINL-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Delta valerolactone
Delta_valerolactone
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031034)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031034)

Source

Endogenous

Endogenous (HMDB: HMDB0031034)

Plant

Plant (HMDB: HMDB0031034)

Animal

Animal (HMDB: HMDB0031034)

Exogenous

Food

Food (HMDB: HMDB0031034)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031034)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031034)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031034)

Lipid metabolism pathway (HMDB: HMDB0031034)

Cellular process

Cell signaling (HMDB: HMDB0031034)

Biochemical process

Lipid transport (HMDB: HMDB0031034)

Role

Biological role

Energy source (HMDB: HMDB0031034)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031034)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 71 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	10.33	ALOGPS
logP	11.6	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	159.55 m³·mol⁻¹	ChemAxon
Polarizability	70.82 Å³	ChemAxon
Number of Rings	1	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]+	232.794	31661259
DarkChem	[M-H]-	233.29	31661259
DeepCCS	[M+H]+	243.742	30932474
DeepCCS	[M-H]-	240.729	30932474
DeepCCS	[M-2H]-	275.801	30932474
DeepCCS	[M+Na]+	251.982	30932474
AllCCS	[M+H]+	241.4	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	242.6	32859911
AllCCS	[M+Na]+	243.0	32859911
AllCCS	[M-H]-	234.2	32859911
AllCCS	[M+Na-2H]-	239.6	32859911
AllCCS	[M+HCOO]-	245.8	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.	10.08 minutes	32390414
Predicted by Siyang on May 30, 2022	40.0867 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5064.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1151.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	450.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	539.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	965.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1911.4 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	1642.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3640.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1080.3 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	3336.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1312.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	812.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	876.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	946.3 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	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one	CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1	3973.6	Standard polar	33892256
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one	CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1	3807.4	Standard non polar	33892256
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one	CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1	3901.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one,1TMS,isomer #1	CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(CC1CC(C)CC(=O)O1)O[Si](C)(C)C	3695.5	Semi standard non polar	33892256
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one,1TBDMS,isomer #1	CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(CC1CC(C)CC(=O)O1)O[Si](C)(C)C(C)(C)C	3992.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-4903110000-da60fae6cc04ee6011ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one GC-MS (1 TMS) - 70eV, Positive	splash10-00pi-9730740000-f89fdbe06ed00026cf99	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-0ab9-0101490000-224bdc8eb58cb53626df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-066u-7506920000-f29a5abfcafea18c4615	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-00kf-9625200000-d1efec81247b9c44916a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-00fr-0100590000-9e3024ca59c50ad3eeee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-004i-4906670000-d7aa7e32bfbc60083afc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-0006-9000100000-841088a0a6eeff4e92ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-00di-0200090000-dc1cda6b8f1a1586fe05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-00b9-2703590000-45e449fbd28641ca89e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-002o-9302520000-546a8570b95d5ef36f7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-00di-5302290000-64c616b2fe5a199eebf8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-0a4l-9201110000-d2cd835c0dd28b7e0a7b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-052f-9201000000-86f5ccb0669ce7fa5354	2021-09-25	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

FDB003028

KNApSAcK ID

C00058144

Chemspider ID

35013306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751120

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one (HMDB0031034)

MOL for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

3D MOL for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

3D SDF for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

3D-SDF for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

PDB for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

3D PDB for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

SMILES for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

INCHI for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

Structure for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

3D Structure for HMDB0031034 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra