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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 15:26:28 UTC

Update Date

2021-09-26 22:35:32 UTC

HMDB ID

HMDB0242201

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-alpha-Tocopherol

Description

α-tocopherol belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Based on a literature review a significant number of articles have been published on α-tocopherol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-alpha-tocopherol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-alpha-Tocopherol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310081715502D          

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M  END

HMDB0259851
     RDKit          3D
VITAMIN E
 81 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310081715502D          

 31 32  0  0  0  0            999 V2000
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 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242201

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

> <INCHI_KEY>
GVJHHUAWPYXKBD-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.717

> <EXACT_MASS>
430.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.1786256708737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.507717260000002

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802178125613777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901775799

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.37409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vita E

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259851
     RDKit          3D
VITAMIN E
 81 82  0  0  0  0  0  0  0  0999 V2000
   -7.3633    1.8832   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123    1.2026   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    0.8839   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.2153   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.2496   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0723    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    0.2454    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4136   -0.0957    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    0.8781   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    1.1708   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -0.7545    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.2718    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -0.2651    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.0473    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -0.6920    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.9979    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -2.4401    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -1.4766   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.2671   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.0702    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.1925   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.1632    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.9729   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.1293   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    0.4051   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.3079    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -0.2613    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.5829    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    1.9891    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -0.0502    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.0657   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    1.1549   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    2.4857   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    2.6255   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.5156   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    2.2329   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703    1.1613   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4137    0.6706    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742   -1.1257    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4267   -0.0899    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5787    1.6234   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -1.6292    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -0.0454    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -2.2132    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.5079    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.5669    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.7096    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    0.8589    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.0780    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.6555    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.9569   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -2.7881    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -2.5690    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -3.4359    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.5180    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -2.0611   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.2936   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.2076   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.2597    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -3.0202   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.1521   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.7249   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.0266    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.6237   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    2.0027   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    2.0598   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.2172   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2893   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -0.6027   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    1.0486   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    1.2687    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -0.4121    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.2799    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.3135    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    0.5892   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    2.2154    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    2.2583    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    2.7172    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    0.3971    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050   -1.1492    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    0.2605   -0.0136 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13 31  1  0
  9  2  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END

HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         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      33.255 -11.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.415 -10.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.738 -11.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.744 -10.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.079 -10.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.414 -10.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.835  -7.361   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.318  -7.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.298  -9.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.782 -10.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.825  -8.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.792  -9.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.748 -10.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      37.342  -8.273   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.275  -9.343   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   29                                                            
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   18                                                       
CONECT   12    9   20                                                       
CONECT   13    9   21                                                       
CONECT   14   10   21                                                       
CONECT   15   10   22                                                       
CONECT   16   11   22                                                       
CONECT   17   19   26                                                       
CONECT   18   11   29                                                       
CONECT   19   17   29                                                       
CONECT   20    1    2   12                                                  
CONECT   21    3   13   14                                                  
CONECT   22    4   15   16                                                  
CONECT   23    5   24   27                                                  
CONECT   24    6   23   28                                                  
CONECT   25    7   26   27                                                  
CONECT   26   17   25   28                                                  
CONECT   27   23   25   30                                                  
CONECT   28   24   26   31                                                  
CONECT   29    8   18   19   31                                             
CONECT   30   27                                                            
CONECT   31   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0259851
HETATM    1  C1  UNL     1      -7.363   1.883  -2.967  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.912   1.203  -1.731  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.591   0.884  -1.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.546   1.215  -2.552  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.135   0.250  -0.384  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.052  -0.072   0.581  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.400   0.245   0.385  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.414  -0.096   1.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.831   0.878  -0.760  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.193   1.171  -0.900  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.675  -0.754   1.845  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.252  -1.272   1.792  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.339  -0.265   1.135  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.449   1.047   1.915  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.919  -0.692   1.210  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.690  -1.998   0.532  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.244  -2.440   0.597  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.705  -1.477  -0.050  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.402  -1.267  -1.520  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.088  -2.070   0.034  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.147  -1.193  -0.586  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.244   0.163   0.069  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.305   0.973  -0.596  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.924   1.129  -2.058  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.667   0.405  -0.421  1.00  0.00           C  
HETATM   26  C25 UNL     1       6.067   0.308   1.013  1.00  0.00           C  
HETATM   27  C26 UNL     1       7.462  -0.261   1.187  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.503   0.583   0.507  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.554   1.989   1.032  1.00  0.00           C  
HETATM   30  C29 UNL     1       9.858  -0.050   0.799  1.00  0.00           C  
HETATM   31  O2  UNL     1      -3.804  -0.066  -0.189  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.730   1.155  -3.724  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.511   2.486  -3.398  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.159   2.626  -2.761  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.673   0.516  -2.458  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.183   2.233  -2.337  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.970   1.161  -3.579  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.414   0.671   2.214  1.00  0.00           H  
HETATM   39  H8  UNL     1      -8.274  -1.126   1.826  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.427  -0.090   0.972  1.00  0.00           H  
HETATM   41  H10 UNL     1      -9.579   1.623  -1.693  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.315  -1.629   2.072  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.777  -0.045   2.691  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.187  -2.213   1.196  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.916  -1.508   2.818  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.486   1.567   1.992  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.154   1.710   1.355  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.934   0.859   2.905  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.314   0.078   0.652  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.563  -0.655   2.251  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.082  -1.957  -0.488  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.255  -2.788   1.110  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.041  -2.569   1.642  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.201  -3.436   0.092  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.621  -0.518   0.459  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.854  -2.061  -2.137  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.854  -0.294  -1.797  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.663  -1.208  -1.746  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.304  -2.260   1.101  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.086  -3.020  -0.526  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.983  -1.152  -1.663  1.00  0.00           H  
HETATM   62  H31 UNL     1       4.118  -1.725  -0.412  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.490   0.027   1.134  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.231   0.624  -0.037  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.260   2.003  -0.161  1.00  0.00           H  
HETATM   66  H35 UNL     1       4.341   2.060  -2.496  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.816   1.217  -2.126  1.00  0.00           H  
HETATM   68  H37 UNL     1       4.285   0.289  -2.674  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.743  -0.603  -0.877  1.00  0.00           H  
HETATM   70  H39 UNL     1       6.409   1.049  -0.969  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.985   1.269   1.559  1.00  0.00           H  
HETATM   72  H41 UNL     1       5.394  -0.412   1.564  1.00  0.00           H  
HETATM   73  H42 UNL     1       7.518  -1.280   0.769  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.646  -0.314   2.277  1.00  0.00           H  
HETATM   75  H44 UNL     1       8.356   0.589  -0.573  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.779   2.215   1.776  1.00  0.00           H  
HETATM   77  H46 UNL     1       9.524   2.258   1.468  1.00  0.00           H  
HETATM   78  H47 UNL     1       8.385   2.717   0.189  1.00  0.00           H  
HETATM   79  H48 UNL     1      10.245   0.397   1.737  1.00  0.00           H  
HETATM   80  H49 UNL     1       9.805  -1.149   0.822  1.00  0.00           H  
HETATM   81  H50 UNL     1      10.575   0.261  -0.014  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   35   36   37
CONECT    5    6    6   31
CONECT    6    7   11
CONECT    7    8    9    9
CONECT    8   38   39   40
CONECT    9   10
CONECT   10   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   15   31
CONECT   14   46   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25   65
CONECT   24   66   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   30   75
CONECT   29   76   77   78
CONECT   30   79   80   81
END

HMDB0259851
     RDKit          3D
VITAMIN E
 81 82  0  0  0  0  0  0  0  0999 V2000
   -7.3633    1.8832   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123    1.2026   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    0.8839   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.2153   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.2496   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0723    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    0.2454    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4136   -0.0957    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    0.8781   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    1.1708   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -0.7545    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.2718    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -0.2651    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.0473    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -0.6920    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.9979    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -2.4401    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -1.4766   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.2671   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.0702    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.1925   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.1632    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.9729   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.1293   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    0.4051   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.3079    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -0.2613    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.5829    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    1.9891    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -0.0502    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.0657   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    1.1549   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    2.4857   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    2.6255   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.5156   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    2.2329   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703    1.1613   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4137    0.6706    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742   -1.1257    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4267   -0.0899    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5787    1.6234   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -1.6292    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -0.0454    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -2.2132    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.5079    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.5669    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.7096    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    0.8589    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.0780    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.6555    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.9569   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -2.7881    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -2.5690    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -3.4359    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.5180    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -2.0611   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.2936   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.2076   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.2597    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -3.0202   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.1521   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.7249   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.0266    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.6237   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    2.0027   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    2.0598   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.2172   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2893   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -0.6027   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    1.0486   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    1.2687    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -0.4121    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.2799    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.3135    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    0.5892   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    2.2154    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    2.2583    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    2.7172    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    0.3971    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050   -1.1492    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    0.2605   -0.0136 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13 31  1  0
  9  2  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitamin e	MeSH, HMDB
(-)-a-Tocopherol	Generator
(-)-Α-tocopherol	Generator

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.717

Monoisotopic Molecular Weight

430.38108085

IUPAC Name

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

Traditional Name

vita E

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

InChI Key

GVJHHUAWPYXKBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocopherols

Alternative Parents

Substituents

Tocopherol
Diterpenoid
1-benzopyran
Benzopyran
Chromane
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

vitamin E (ALPHA-TOCOPHEROL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)
Lymph (HMDB: HMDB0242201)

Cellular substructure

Tissue

Connective tissue

Adipose Tissue (HMDB: HMDB0242201)

Eye Lens (HMDB: HMDB0242201)

Nervous tissue

Nervous tissue (HMDB: HMDB0242201)

Cell

Tissue substructure

Cellular element

Platelet (HMDB: HMDB0242201)

Organ

Testicle (HMDB: HMDB0242201)
Spleen (HMDB: HMDB0242201)

Process

Not Available

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.84	ALOGPS
logP	10.51	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	135.37 m³·mol⁻¹	ChemAxon
Polarizability	56.18 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
DeepCCS	[M+H]+	220.23	30932474
DeepCCS	[M-H]-	216.562	30932474
DeepCCS	[M-2H]-	252.754	30932474
DeepCCS	[M+Na]+	229.045	30932474
AllCCS	[M+H]+	215.7	32859911
AllCCS	[M+H-H2O]+	213.7	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-alpha-Tocopherol,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C	3157.3	Semi standard non polar	33892256
(-)-alpha-Tocopherol,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C	2975.2	Standard non polar	33892256
(-)-alpha-Tocopherol,1TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C	3032.8	Standard polar	33892256
(-)-alpha-Tocopherol,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3415.8	Semi standard non polar	33892256
(-)-alpha-Tocopherol,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3162.1	Standard non polar	33892256
(-)-alpha-Tocopherol,1TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3162.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9886300000-b3225facac6ebdd8ddbd	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 10V, Negative-QTOF	splash10-004i-0110900000-d5b620320c97f00ad562	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 20V, Negative-QTOF	splash10-01t9-0730900000-36e33000e46f480ceb9d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 40V, Negative-QTOF	splash10-03e9-0921200000-7c36ba360f71f0d4b512	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 20V, Negative-QTOF	splash10-004i-0310900000-30597e14cf876e4e4764	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 40V, Negative-QTOF	splash10-08g0-2982400000-371737325df4dbb523b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 10V, Positive-QTOF	splash10-001i-0742900000-e04f7b35db8df7846abb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 20V, Positive-QTOF	splash10-014i-1910000000-cc361786eb3f51f45d19	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 40V, Positive-QTOF	splash10-066r-3930000000-979a3e4c33d64d0c6215	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 10V, Positive-QTOF	splash10-001i-3003900000-22e1cd43cc0d836c7bed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 20V, Positive-QTOF	splash10-05r1-9313200000-cbc230d5dd20c629ffab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-alpha-Tocopherol 40V, Positive-QTOF	splash10-0a4i-9320000000-5958d2e1d5b687b012c1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB031279

KNApSAcK ID

Not Available

Chemspider ID

2032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Α-Tocopherol

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (-)-alpha-Tocopherol (HMDB0242201)

MOL for HMDB0242201 ((-)-alpha-Tocopherol)

3D MOL for HMDB0242201 ((-)-alpha-Tocopherol)

3D SDF for HMDB0242201 ((-)-alpha-Tocopherol)

3D-SDF for HMDB0242201 ((-)-alpha-Tocopherol)

PDB for HMDB0242201 ((-)-alpha-Tocopherol)

3D PDB for HMDB0242201 ((-)-alpha-Tocopherol)

SMILES for HMDB0242201 ((-)-alpha-Tocopherol)

INCHI for HMDB0242201 ((-)-alpha-Tocopherol)

Structure for HMDB0242201 ((-)-alpha-Tocopherol)

3D Structure for HMDB0242201 ((-)-alpha-Tocopherol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra