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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:10:32 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034354

Secondary Accession Numbers

HMDB34354

Metabolite Identification

Common Name

Tocophersolan

Description

Tocophersolan belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review a significant number of articles have been published on Tocophersolan.

Structure

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


  Mrv0541 05061307452D          

 41 42  0  0  0  0            999 V2000
    7.1843   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9421   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8775   -5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1920   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3755   -6.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0044   -4.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
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 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END

HMDB0034354
     RDKit          3D
Tocophersolan
 99100  0  0  0  0  0  0  0  0999 V2000
    6.5187    1.8095   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.7937   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307452D          

 41 42  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034354

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

> <INCHI_KEY>
AOBORMOPSGHCAX-UHFFFAOYSA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.8314

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.83732570493181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
9.699198347000001

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09655186326706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756568215006987

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
166.48030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin E-tpgs

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034354
     RDKit          3D
Tocophersolan
 99100  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      13.411 -10.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.744 -12.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.079 -12.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.414 -12.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.362  -5.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.329  -6.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.288 -11.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.759 -11.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.412 -10.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.746 -10.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.081 -10.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.078 -10.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.745 -10.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.413 -10.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.080 -10.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.747 -10.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.838 -10.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.848  -9.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.255 -11.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.415 -10.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.738 -11.970   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.851 -12.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.861 -11.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.744 -10.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.079 -10.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.414 -10.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.835  -7.361   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.319  -7.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.298  -9.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.782 -10.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.355 -10.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.331  -9.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.825  -8.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.792  -9.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.748 -10.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      47.368 -11.922   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      42.881  -8.651   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      37.805 -10.900   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      43.345 -11.277   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.342  -8.273   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      31.275  -9.343   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   35                                                            
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   20                                                       
CONECT   12    9   24                                                       
CONECT   13    9   25                                                       
CONECT   14   10   25                                                       
CONECT   15   10   26                                                       
CONECT   16   11   26                                                       
CONECT   17   18   31                                                       
CONECT   18   17   32                                                       
CONECT   19   21   30                                                       
CONECT   20   11   35                                                       
CONECT   21   19   35                                                       
CONECT   22   23   36                                                       
CONECT   23   22   39                                                       
CONECT   24    1    2   12                                                  
CONECT   25    3   13   14                                                  
CONECT   26    4   15   16                                                  
CONECT   27    5   28   33                                                  
CONECT   28    6   27   34                                                  
CONECT   29    7   30   33                                                  
CONECT   30   19   29   34                                                  
CONECT   31   17   37   39                                                  
CONECT   32   18   38   40                                                  
CONECT   33   27   29   40                                                  
CONECT   34   28   30   41                                                  
CONECT   35    8   20   21   41                                             
CONECT   36   22                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   23   31                                                       
CONECT   40   32   33                                                       
CONECT   41   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0034354
HETATM    1  C1  UNL     1       6.519   1.809  -1.617  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.521   0.794  -1.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.169   1.116  -1.338  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.777   2.426  -1.879  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.159   0.229  -0.977  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.507  -0.990  -0.477  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.838  -1.357  -0.323  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.225  -2.676   0.224  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.815  -0.442  -0.696  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.175  -0.796  -0.552  1.00  0.00           O  
HETATM   11  C10 UNL     1       7.876  -1.281  -1.653  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.189  -1.344  -2.740  1.00  0.00           O  
HETATM   13  C11 UNL     1       9.281  -1.696  -1.618  1.00  0.00           C  
HETATM   14  C12 UNL     1      10.282  -0.587  -1.563  1.00  0.00           C  
HETATM   15  C13 UNL     1      10.133   0.215  -0.320  1.00  0.00           C  
HETATM   16  O3  UNL     1       9.264   1.066  -0.122  1.00  0.00           O  
HETATM   17  O4  UNL     1      11.079  -0.051   0.682  1.00  0.00           O  
HETATM   18  C14 UNL     1      11.034   0.652   1.902  1.00  0.00           C  
HETATM   19  C15 UNL     1      12.175   0.136   2.755  1.00  0.00           C  
HETATM   20  O5  UNL     1      13.373   0.381   2.073  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.511  -1.997  -0.075  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.107  -1.425  -0.075  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.950  -0.556  -1.295  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.366  -1.310  -2.551  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.497  -0.127  -1.535  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.966   0.625  -0.361  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.312   1.214  -0.359  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.448   0.264  -0.506  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.424  -0.438  -1.849  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.754   1.017  -0.389  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.992   0.224  -0.458  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.251  -0.794   0.580  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.427  -0.377   1.980  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.293   0.321   2.657  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.646   0.513   2.183  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.937  -0.165   1.773  1.00  0.00           C  
HETATM   37  C32 UNL     1     -10.113   0.785   2.001  1.00  0.00           C  
HETATM   38  C33 UNL     1     -11.419   0.151   1.592  1.00  0.00           C  
HETATM   39  C34 UNL     1     -11.435  -0.227   0.136  1.00  0.00           C  
HETATM   40  C35 UNL     1     -12.522   1.149   1.839  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.812   0.547  -1.112  1.00  0.00           O  
HETATM   42  H1  UNL     1       7.375   1.302  -2.077  1.00  0.00           H  
HETATM   43  H2  UNL     1       6.900   2.394  -0.754  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.047   2.514  -2.347  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.378   3.216  -1.388  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.712   2.651  -1.671  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.986   2.425  -2.981  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.072  -3.417  -0.588  1.00  0.00           H  
HETATM   49  H8  UNL     1       6.290  -2.628   0.544  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.640  -2.939   1.128  1.00  0.00           H  
HETATM   51  H10 UNL     1       9.484  -2.253  -2.578  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.487  -2.428  -0.788  1.00  0.00           H  
HETATM   53  H12 UNL     1      11.314  -0.925  -1.696  1.00  0.00           H  
HETATM   54  H13 UNL     1      10.044   0.112  -2.405  1.00  0.00           H  
HETATM   55  H14 UNL     1      11.187   1.731   1.684  1.00  0.00           H  
HETATM   56  H15 UNL     1      10.074   0.468   2.430  1.00  0.00           H  
HETATM   57  H16 UNL     1      12.067  -0.963   2.882  1.00  0.00           H  
HETATM   58  H17 UNL     1      12.180   0.628   3.758  1.00  0.00           H  
HETATM   59  H18 UNL     1      13.377   1.363   1.898  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.690  -2.351   0.973  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.505  -2.895  -0.721  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.385  -2.249  -0.067  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.006  -0.771   0.821  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.242  -2.389  -2.472  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.795  -0.942  -3.427  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.438  -1.068  -2.798  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.469   0.452  -2.465  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.016  -1.093  -1.730  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.816  -0.024   0.568  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.202   1.460  -0.182  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.408   1.838   0.573  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.327   1.981  -1.211  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.428  -0.539   0.274  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.754   0.084  -2.567  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.263  -1.509  -1.779  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.435  -0.330  -2.382  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.658   1.640   0.526  1.00  0.00           H  
HETATM   78  H37 UNL     1      -4.731   1.722  -1.286  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.881   0.946  -0.551  1.00  0.00           H  
HETATM   80  H39 UNL     1      -6.049  -0.309  -1.443  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.408  -1.550   0.499  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.141  -1.393   0.244  1.00  0.00           H  
HETATM   83  H42 UNL     1      -6.629  -1.305   2.583  1.00  0.00           H  
HETATM   84  H43 UNL     1      -5.253   0.045   3.767  1.00  0.00           H  
HETATM   85  H44 UNL     1      -5.480   1.437   2.720  1.00  0.00           H  
HETATM   86  H45 UNL     1      -4.286   0.071   2.302  1.00  0.00           H  
HETATM   87  H46 UNL     1      -7.705   0.685   3.277  1.00  0.00           H  
HETATM   88  H47 UNL     1      -7.543   1.496   1.710  1.00  0.00           H  
HETATM   89  H48 UNL     1      -8.856  -0.416   0.712  1.00  0.00           H  
HETATM   90  H49 UNL     1      -9.128  -1.084   2.342  1.00  0.00           H  
HETATM   91  H50 UNL     1      -9.953   1.637   1.301  1.00  0.00           H  
HETATM   92  H51 UNL     1     -10.146   1.135   3.032  1.00  0.00           H  
HETATM   93  H52 UNL     1     -11.523  -0.764   2.184  1.00  0.00           H  
HETATM   94  H53 UNL     1     -10.787   0.438  -0.487  1.00  0.00           H  
HETATM   95  H54 UNL     1     -12.455  -0.086  -0.242  1.00  0.00           H  
HETATM   96  H55 UNL     1     -11.171  -1.295  -0.044  1.00  0.00           H  
HETATM   97  H56 UNL     1     -12.142   2.132   2.167  1.00  0.00           H  
HETATM   98  H57 UNL     1     -13.211   0.690   2.584  1.00  0.00           H  
HETATM   99  H58 UNL     1     -13.122   1.368   0.909  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   45   46   47
CONECT    5    6    6   41
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   48   49   50
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   25   41
CONECT   24   64   65   66
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29   30   73
CONECT   29   74   75   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   81   82
CONECT   33   34   35   83
CONECT   34   84   85   86
CONECT   35   36   87   88
CONECT   36   37   89   90
CONECT   37   38   91   92
CONECT   38   39   40   93
CONECT   39   94   95   96
CONECT   40   97   98   99
END

HMDB0034354
     RDKit          3D
Tocophersolan
 99100  0  0  0  0  0  0  0  0999 V2000
    6.5187    1.8095   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.7937   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.1156   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    2.4262   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    0.2288   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -0.9904   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.3570   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -2.6760    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.4425   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747   -0.7957   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.2806   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -1.3439   -2.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814   -1.6964   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2821   -0.5870   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    0.2154   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636    1.0658   -0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794   -0.0510    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337    0.6521    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745    0.1360    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    0.3809    2.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.9969   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.4245   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.5563   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.3096   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.1270   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.6252   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.2145   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.2643   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -0.4380   -1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.0167   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    0.2243   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -0.7940    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273   -0.3767    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.3212    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465    0.5126    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366   -0.1653    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1135    0.7854    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4188    0.1511    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4348   -0.2270    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5218    1.1490    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.5469   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746    1.3020   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    2.3941   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.5139   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    3.2163   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    2.6513   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.4248   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -3.4166   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -2.6279    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -2.9390    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4840   -2.2529   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4868   -2.4276   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   -0.9254   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    0.1118   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    1.7309    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    0.4682    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0665   -0.9634    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1804    0.6277    3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774    1.3631    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.3510    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.8946   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -2.2490   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.7713    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -2.3889   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -0.9424   -3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.0677   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.4522   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.0926   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0240    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.4600   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    1.8382    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.9805   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.5391    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.0839   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.5086   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -0.3301   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    1.6404    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.7222   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809    0.9461   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   -0.3089   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.5504    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407   -1.3928    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288   -1.3052    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    0.0446    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    1.4374    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    0.0708    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047    0.6849    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429    1.4959    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8561   -0.4165    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1278   -1.0837    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9532    1.6374    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1464    1.1346    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233   -0.7644    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7873    0.4384   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4549   -0.0858   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1709   -1.2948   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1421    2.1323    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2110    0.6902    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1220    1.3684    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tocofersolan	Kegg
(+)-alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB, MeSH
alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB
alpha-Tocopheryl polyethylene glycol succinate	HMDB, MeSH
Aquasol e TPGS liquid 77iu/ml	HMDB
D-alpha-Tocopheryl poly(ethylene glycol) 1000 succinate	HMDB
D-alpha-Tocopheryl poly(ethylene glycol)1000 succinate	HMDB
Tocofersolan, inn	HMDB
Tocofersolano	HMDB
Tocofersolanum	HMDB
Tocophersolan, usan	HMDB
Tocopheryl polyethylene glycol 1000 succinate	HMDB
TPGS	HMDB, MeSH
Vitamin e TPGS	HMDB
Tocophersolan, (2R-(2R(4R,8R*)))-isomer	MeSH
TPGS 2K	MeSH
Tocopherol poly(ethylene glycol) 2000 succinate	MeSH
Tocopherol polyethylene glycol succinate	MeSH
Vitamin e-TPGS	MeSH
alpha-D-Tocopherol poly(ethylene glycol) 2000 succinate	MeSH
Tocopheryl poly(ethylene glycol) 1000 succinate	MeSH
Vitamine e peg-1000-succinate	MeSH

Chemical Formula

C₃₅H₅₈O₆

Average Molecular Weight

574.8314

Monoisotopic Molecular Weight

574.423339588

IUPAC Name

1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

Traditional Name

vitamin E-tpgs

CAS Registry Number

30999-06-5

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChI Key

AOBORMOPSGHCAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034354)
Cell membrane (HMDB: HMDB0034354)

Cellular substructure

Extracellular (HMDB: HMDB0034354)
Membrane (HMDB: HMDB0034354)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034354)

Source

Endogenous

Endogenous (HMDB: HMDB0034354)

Animal

Animal (HMDB: HMDB0034354)

Exogenous

Food

Food (HMDB: HMDB0034354)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034354)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034354)

Cellular process

Cell signaling (HMDB: HMDB0034354)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034354)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034354)

Nutrient

Nutrient (HMDB: HMDB0034354)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034354)

Emulsifier (HMDB: HMDB0034354)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	662.00 to 663.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.7e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.745 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.2e-05 g/L	ALOGPS
logP	8.01	ALOGPS
logP	9.7	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	166.48 m³·mol⁻¹	ChemAxon
Polarizability	70.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.832	31661259
DarkChem	[M-H]-	227.565	31661259
DeepCCS	[M+H]+	238.003	30932474
DeepCCS	[M-H]-	235.541	30932474
DeepCCS	[M-2H]-	268.996	30932474
DeepCCS	[M+Na]+	245.5	30932474
AllCCS	[M+H]+	242.6	32859911
AllCCS	[M+H-H2O]+	241.4	32859911
AllCCS	[M+NH4]+	243.6	32859911
AllCCS	[M+Na]+	243.9	32859911
AllCCS	[M-H]-	236.8	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tocophersolan	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1	3490.8	Standard polar	33892256
Tocophersolan	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1	3738.5	Standard non polar	33892256
Tocophersolan	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1	4009.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tocophersolan,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)OCCO[Si](C)(C)C	3958.2	Semi standard non polar	33892256
Tocophersolan,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)OCCO[Si](C)(C)C(C)(C)C	4226.4	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 - Tocophersolan GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gs-9511550000-24d47a9d279b4113cfdf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tocophersolan GC-MS (1 TMS) - 70eV, Positive	splash10-01x0-7800795000-9d61c57deaa6c6d917f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tocophersolan GC-MS ("Tocophersolan,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tocophersolan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - Tocophersolan 10V, Positive-QTOF	splash10-06u2-5421490000-9bd1fac29f21fd40c573	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Positive-QTOF	splash10-01ot-7931620000-4308a9790411de790fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Positive-QTOF	splash10-0a4j-9760520000-175f79daea3a80cc2136	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Negative-QTOF	splash10-0200-2000390000-82dbdf40d4ca2c78a8c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Negative-QTOF	splash10-01t9-8301960000-2e40f5173d1dcc9f7b96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Negative-QTOF	splash10-01tc-5110900000-2d870865d4da2b99c5cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Positive-QTOF	splash10-004i-1100490000-cdff51e9ccfef48b9e6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Positive-QTOF	splash10-114m-9301120000-592d1a76199889b8c895	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Positive-QTOF	splash10-0a4j-9111000000-188c8bb67aee242b4794	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Negative-QTOF	splash10-01t9-1100290000-db1ebb4444c59011a297	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Negative-QTOF	splash10-004s-5100940000-dc6546ad10949bb7da7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Negative-QTOF	splash10-0a4i-9000610000-debfc0012bc60ca32a93	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

FDB012716

KNApSAcK ID

Not Available

Chemspider ID

64498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tocofersolan

METLIN ID

Not Available

PubChem Compound

71406

PDB ID

Not Available

ChEBI ID

176233

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1118281

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 Tocophersolan (HMDB0034354)

MOL for HMDB0034354 (Tocophersolan)

3D MOL for HMDB0034354 (Tocophersolan)

3D SDF for HMDB0034354 (Tocophersolan)

3D-SDF for HMDB0034354 (Tocophersolan)

PDB for HMDB0034354 (Tocophersolan)

3D PDB for HMDB0034354 (Tocophersolan)

SMILES for HMDB0034354 (Tocophersolan)

INCHI for HMDB0034354 (Tocophersolan)

Structure for HMDB0034354 (Tocophersolan)

3D Structure for HMDB0034354 (Tocophersolan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra