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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:24 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033685

Secondary Accession Numbers

HMDB33685

Metabolite Identification

Common Name

alpha-Tocopherol succinate

Description

alpha-Tocopherol succinate, also known as a-tocopherol succinic acid, 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 alpha-Tocopherol succinate.

Structure

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


  Mrv0541 05061307172D          

 38 39  0  0  0  0            999 V2000
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 38 33  1  0  0  0  0
M  END

HMDB0033685
     RDKit          3D
alpha-Tocopherol succinate
 92 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307172D          

 38 39  0  0  0  0            999 V2000
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    7.8987   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8492   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1937   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2866   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4724   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4759   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7240   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7563   -3.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
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 22 12  1  0  0  0  0
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 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 25  1  0  0  0  0
 27  7  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 26  2  0  0  0  0
 32 28  1  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 29  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  2  0  0  0  0
 37 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)

> <INCHI_KEY>
IELOKBJPULMYRW-UHFFFAOYSA-N

> <FORMULA>
C33H54O5

> <MOLECULAR_WEIGHT>
530.7789

> <EXACT_MASS>
530.397124838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61342458235292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-4-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
10.243406303

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9952197502809326

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857008796864973

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
155.41889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin E hemisuccinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033685
     RDKit          3D
alpha-Tocopherol succinate
 92 93  0  0  0  0  0  0  0  0999 V2000
   -7.6036   -0.7295    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.4094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.4507    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -2.8337    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.1971   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.1159   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.1340    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6513    1.9312    0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4516    2.4976   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9222   -3.7299   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7715   -4.5321    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -4.3133   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -4.6267    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -4.8366    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.2566    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.4942    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -1.9188   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -3.0565   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -2.7081    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.2719    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -0.6780   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.2191    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.6623   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515   -2.8390   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.5295   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.5269    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.0678    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.4909   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    1.1296   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.4605   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    2.8033   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    3.6953   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    5.1357   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    5.5911   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8170    4.4781    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    3.1883    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    2.7633    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 38  5  1  0
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 37 92  1  0
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      39.912  -5.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.385  -6.559   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      14.744 -10.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.079 -10.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.414 -10.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.835  -7.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.319  -7.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.298  -9.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.782 -10.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.428  -4.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.868  -6.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.825  -8.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.792  -9.075   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.748 -10.790   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      41.955  -3.397   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      42.418  -6.024   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      36.878  -5.646   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.342  -8.273   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      31.275  -9.343   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   33                                                            
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   20                                                       
CONECT   12    9   22                                                       
CONECT   13    9   23                                                       
CONECT   14   10   23                                                       
CONECT   15   10   24                                                       
CONECT   16   11   24                                                       
CONECT   17   18   29                                                       
CONECT   18   17   30                                                       
CONECT   19   21   28                                                       
CONECT   20   11   33                                                       
CONECT   21   19   33                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   14                                                  
CONECT   24    4   15   16                                                  
CONECT   25    5   26   31                                                  
CONECT   26    6   25   32                                                  
CONECT   27    7   28   31                                                  
CONECT   28   19   27   32                                                  
CONECT   29   17   34   35                                                  
CONECT   30   18   36   37                                                  
CONECT   31   25   27   37                                                  
CONECT   32   26   28   38                                                  
CONECT   33    8   20   21   38                                             
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   30                                                            
CONECT   37   30   31                                                       
CONECT   38   32   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0259854
HETATM    1  C1  UNL     1      -6.885   0.498   2.757  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.936   0.117   1.707  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.610  -0.113   1.987  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.053  -0.007   3.354  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.714  -0.468   0.969  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.155  -0.590  -0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.512  -0.358  -0.630  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.022  -0.487  -2.021  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.380  -0.009   0.381  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.731   0.244   0.200  1.00  0.00           O  
HETATM   11  C10 UNL     1      -8.129   1.518  -0.175  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.263   2.441  -0.372  1.00  0.00           O  
HETATM   13  C11 UNL     1      -9.546   1.902  -0.369  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.733   2.527  -1.720  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.369   1.538  -2.763  1.00  0.00           C  
HETATM   16  O3  UNL     1      -8.231   1.528  -3.274  1.00  0.00           O  
HETATM   17  O4  UNL     1     -10.325   0.614  -3.162  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.250  -0.949  -1.433  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.006  -1.594  -0.910  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.378  -0.855   0.274  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.843   0.444  -0.179  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.414  -1.856   0.873  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.315  -1.388   2.062  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.304  -0.331   2.028  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.640  -0.515   1.375  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.367   0.777   1.468  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.679  -1.330   0.175  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.011  -1.506  -0.511  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.640  -0.327  -1.118  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.982  -0.654  -1.783  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.540  -1.718  -2.865  1.00  0.00           C  
HETATM   32  C28 UNL     1       6.928  -1.342  -0.933  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.478  -0.928   0.324  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.335   0.179   0.677  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.884   1.575   0.467  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.998   2.533   1.039  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.832   1.879  -1.031  1.00  0.00           C  
HETATM   38  O5  UNL     1      -2.397  -0.694   1.270  1.00  0.00           O  
HETATM   39  H1  UNL     1      -6.837   1.573   3.022  1.00  0.00           H  
HETATM   40  H2  UNL     1      -7.930   0.352   2.383  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.777  -0.189   3.624  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.311   0.820   3.406  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.835   0.046   4.127  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.506  -0.963   3.536  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.662  -1.387  -2.545  1.00  0.00           H  
HETATM   46  H8  UNL     1      -7.142  -0.600  -1.953  1.00  0.00           H  
HETATM   47  H9  UNL     1      -5.820   0.437  -2.565  1.00  0.00           H  
HETATM   48  H10 UNL     1      -9.858   2.681   0.382  1.00  0.00           H  
HETATM   49  H11 UNL     1     -10.237   1.047  -0.180  1.00  0.00           H  
HETATM   50  H12 UNL     1     -10.776   2.896  -1.853  1.00  0.00           H  
HETATM   51  H13 UNL     1      -9.072   3.422  -1.799  1.00  0.00           H  
HETATM   52  H14 UNL     1     -10.843   0.114  -2.422  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.738  -1.742  -2.080  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.024  -0.084  -2.096  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.247  -2.624  -0.593  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.197  -1.611  -1.685  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.422   0.805  -1.106  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.015   1.300   0.523  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.178   0.363  -0.553  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.097  -2.718   1.243  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.175  -2.332   0.066  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.476  -1.073   2.850  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.728  -2.325   2.625  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.904   0.655   1.637  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.576  -0.009   3.111  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.264  -1.178   2.159  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.089   1.536   0.718  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.455   0.705   1.678  1.00  0.00           H  
HETATM   69  H31 UNL     1       2.986   1.261   2.447  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.995  -0.962  -0.624  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.358  -2.400   0.463  1.00  0.00           H  
HETATM   72  H34 UNL     1       3.945  -2.354  -1.261  1.00  0.00           H  
HETATM   73  H35 UNL     1       4.664  -1.982   0.298  1.00  0.00           H  
HETATM   74  H36 UNL     1       3.992  -0.057  -2.023  1.00  0.00           H  
HETATM   75  H37 UNL     1       4.698   0.609  -0.568  1.00  0.00           H  
HETATM   76  H38 UNL     1       6.255   0.185  -2.411  1.00  0.00           H  
HETATM   77  H39 UNL     1       5.609  -2.684  -2.348  1.00  0.00           H  
HETATM   78  H40 UNL     1       6.249  -1.694  -3.698  1.00  0.00           H  
HETATM   79  H41 UNL     1       4.518  -1.519  -3.195  1.00  0.00           H  
HETATM   80  H42 UNL     1       6.568  -2.457  -0.838  1.00  0.00           H  
HETATM   81  H43 UNL     1       7.850  -1.562  -1.624  1.00  0.00           H  
HETATM   82  H44 UNL     1       8.063  -1.879   0.731  1.00  0.00           H  
HETATM   83  H45 UNL     1       6.656  -0.941   1.161  1.00  0.00           H  
HETATM   84  H46 UNL     1       9.402   0.054   0.244  1.00  0.00           H  
HETATM   85  H47 UNL     1       8.567   0.110   1.817  1.00  0.00           H  
HETATM   86  H48 UNL     1       6.964   1.890   0.921  1.00  0.00           H  
HETATM   87  H49 UNL     1       8.954   3.440   0.424  1.00  0.00           H  
HETATM   88  H50 UNL     1       8.663   2.755   2.065  1.00  0.00           H  
HETATM   89  H51 UNL     1       9.973   2.015   0.997  1.00  0.00           H  
HETATM   90  H52 UNL     1       6.787   2.115  -1.289  1.00  0.00           H  
HETATM   91  H53 UNL     1       8.405   2.824  -1.229  1.00  0.00           H  
HETATM   92  H54 UNL     1       8.282   1.020  -1.550  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   42   43   44
CONECT    5    6    6   38
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   45   46   47
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   17
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   22   38
CONECT   21   57   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67   68   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   32   76
CONECT   31   77   78   79
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   84   85
CONECT   35   36   37   86
CONECT   36   87   88   89
CONECT   37   90   91   92
END

HMDB0033685
     RDKit          3D
alpha-Tocopherol succinate
 92 93  0  0  0  0  0  0  0  0999 V2000
   -7.6036   -0.7295    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.4094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.4507    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -2.8337    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.1971   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.1159   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.1340    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    2.5348   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624    0.8939    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    1.9312    0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4516    2.4976   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3767    2.0458   -1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911    3.6250   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7949    3.0366    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7776    4.0904    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9759    3.7154    0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4593    5.4290    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    0.3228   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.6547    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.0708    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -2.6387    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -2.9692   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -3.0400   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -3.5145    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -3.5984    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -4.1097    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -2.2536    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -2.3541    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.9515    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   -0.9057    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068   -1.7817   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    0.5421    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    1.1193   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    2.4896   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    3.5600   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360    4.8795   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    3.4356    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.2092   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.5736    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    0.2038    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476   -1.0108   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -2.9523    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -2.9626   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -3.5921    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    2.9798    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    3.1550   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    2.7103   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281    4.0823    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    4.3372   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8149    2.3034    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1146    2.5784   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5128    5.8582    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    0.3590   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.3451   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3115    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.5200   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -2.6937    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -3.6898    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -2.0147    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -2.6985   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.9948   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -3.7299   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -2.0419   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.8322    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -4.5321    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -4.3133   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -4.6267    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -4.8366    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.2566    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.4942    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -1.9188   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -3.0565   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -2.7081    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.2719    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -0.6780   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.2191    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.6623   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515   -2.8390   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.5295   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.5269    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.0678    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.4909   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    1.1296   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.4605   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    2.8033   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    3.6953   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    5.1357   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    5.5911   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    4.5919   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170    4.4781    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    3.1883    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    2.7633    0.8154 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 20 38  1  0
  9  2  1  0
 38  5  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
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 29 75  1  0
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 31 78  1  0
 31 79  1  0
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 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Tocopherol succinate	Generator
a-Tocopherol succinic acid	Generator
alpha-Tocopherol succinic acid	Generator
Α-tocopherol succinate	Generator
Α-tocopherol succinic acid	Generator
alpha-TOCOPHEROL acid succinATE	HMDB
beta-Hederin	HMDB
D-alpha Tocopherol succinate	HMDB
D-alpha-Tocopheryl acid succinate	HMDB
D-alpha-Tocopheryl succinate	HMDB
Tocopherol succinate	HMDB
VES	HMDB
Vitamin e hemisuccinate	HMDB
Vitamin e succinate	HMDB, MeSH
4-oxo-4-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoate	Generator
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
Succinate, tocopherol	MeSH
alpha Tocopherol hemisuccinate	MeSH
D-alpha-Tocopheryl acetate	MeSH
Acetate, tocopherol	MeSH
Calcium succinate, alpha-tocopheryl	MeSH
R,R,R-alpha-Tocopherol	MeSH
Tocopherol acetate	MeSH
alpha Tocopherol succinate	MeSH
alpha Tocopheryl calcium succinate	MeSH
alpha-Tocopherol	MeSH
alpha-Tocopherol acetate	MeSH
alpha-Tocopherol hemisuccinate	MeSH
D alpha Tocopherol	MeSH
D alpha Tocopheryl acetate	MeSH
Tocopherol, D-alpha	MeSH
Tocopheryl acetate	MeSH
alpha Tocopherol	MeSH
alpha Tocopherol acetate	MeSH
alpha-Tocopheryl calcium succinate	MeSH
alpha-Tocopherol succinate	MeSH
D-alpha Tocopherol	MeSH

Chemical Formula

C₃₃H₅₄O₅

Average Molecular Weight

530.7789

Monoisotopic Molecular Weight

530.397124838

IUPAC Name

4-oxo-4-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoic acid

Traditional Name

vitamin E hemisuccinate

CAS Registry Number

4345-03-3

SMILES

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

InChI Identifier

InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)

InChI Key

IELOKBJPULMYRW-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
Carboxylic acid
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033685)
Cell membrane (HMDB: HMDB0033685)

Cellular substructure

Extracellular (HMDB: HMDB0033685)
Membrane (HMDB: HMDB0033685)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033685)

Source

Endogenous

Endogenous (HMDB: HMDB0033685)

Animal

Animal (HMDB: HMDB0033685)

Exogenous

Food

Food (HMDB: HMDB0033685)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033685)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033685)

Cellular process

Cell signaling (HMDB: HMDB0033685)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033685)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033685)

Nutrient

Nutrient (HMDB: HMDB0033685)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033685)

Emulsifier (HMDB: HMDB0033685)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	76 - 77 °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	1.2e-05 g/L	ALOGPS
logP	7.96	ALOGPS
logP	10.24	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	155.42 m³·mol⁻¹	ChemAxon
Polarizability	65.61 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]+	226.256	31661259
DarkChem	[M-H]-	222.502	31661259
DeepCCS	[M+H]+	232.662	30932474
DeepCCS	[M-H]-	229.606	30932474
DeepCCS	[M-2H]-	263.655	30932474
DeepCCS	[M+Na]+	240.16	30932474
AllCCS	[M+H]+	235.9	32859911
AllCCS	[M+H-H2O]+	234.5	32859911
AllCCS	[M+NH4]+	237.2	32859911
AllCCS	[M+Na]+	237.6	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	234.3	32859911
AllCCS	[M+HCOO]-	238.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopherol succinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	4375.7	Standard polar	33892256
alpha-Tocopherol succinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	3596.5	Standard non polar	33892256
alpha-Tocopherol succinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	3735.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopherol succinate,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)O[Si](C)(C)C	3708.0	Semi standard non polar	33892256
alpha-Tocopherol succinate,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)O[Si](C)(C)C	3506.1	Standard non polar	33892256
alpha-Tocopherol succinate,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3970.7	Semi standard non polar	33892256
alpha-Tocopherol succinate,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3655.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol succinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-8923620000-f5d7a087340c897d886d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol succinate GC-MS (1 TMS) - 70eV, Positive	splash10-000j-7620790000-52e483391a4a4f4045bd	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 - alpha-Tocopherol succinate 10V, Positive-QTOF	splash10-03e9-2240790000-09270d258f9c804231fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 20V, Positive-QTOF	splash10-0i0s-7890710000-eb27fff4a8e7cc62aba5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 40V, Positive-QTOF	splash10-0a4i-5790100000-7d88bb87fa5a454ecbd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 10V, Negative-QTOF	splash10-004i-1010590000-c156b2c334e88370dc7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 20V, Negative-QTOF	splash10-01t9-4220940000-82783e2361a9dc288712	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 40V, Negative-QTOF	splash10-03di-7221900000-e65dc09f76b670a4ca40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 10V, Negative-QTOF	splash10-004i-1000590000-4e3178d50a39f255b961	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 20V, Negative-QTOF	splash10-00bi-3010910000-e0138e430633158060a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 40V, Negative-QTOF	splash10-0a4l-9010310000-dbe1e3608ef3667ce5a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 10V, Positive-QTOF	splash10-001i-1002590000-319ebe5107b59c84a7c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 20V, Positive-QTOF	splash10-05nr-9005000000-d99e1f878f8a766c46f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol succinate 40V, Positive-QTOF	splash10-0a4j-9323000000-20a84e2a804097d2c889	2021-09-23	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

FDB011788

KNApSAcK ID

Not Available

Chemspider ID

376407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

425400

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

Li H, Wu K: [Structural basis of alpha-tocopherol succinate as an antineoplastic agent]. Wei Sheng Yan Jiu. 2004 Jul;33(4):512-4. [PubMed:15461294 ]
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 alpha-Tocopherol succinate (HMDB0033685)

MOL for HMDB0033685 (alpha-Tocopherol succinate)

3D MOL for HMDB0033685 (alpha-Tocopherol succinate)

3D SDF for HMDB0033685 (alpha-Tocopherol succinate)

3D-SDF for HMDB0033685 (alpha-Tocopherol succinate)

PDB for HMDB0033685 (alpha-Tocopherol succinate)

3D PDB for HMDB0033685 (alpha-Tocopherol succinate)

SMILES for HMDB0033685 (alpha-Tocopherol succinate)

INCHI for HMDB0033685 (alpha-Tocopherol succinate)

Structure for HMDB0033685 (alpha-Tocopherol succinate)

3D Structure for HMDB0033685 (alpha-Tocopherol succinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra