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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:14:56 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034408

Secondary Accession Numbers

HMDB34408

Metabolite Identification

Common Name

alpha-Tocopherolquinone

Description

alpha-Tocopherolquinone, also known as eutrophyl or vitamin e quinone, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on alpha-Tocopherolquinone.

Structure

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

  Mrv0541 05061307472D          

 32 32  0  0  0  0            999 V2000
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8782    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7032    1.3480    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
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 29  8  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 27  2  0  0  0  0
 31 28  2  0  0  0  0
 32 29  1  0  0  0  0
M  END

HMDB0034408
     RDKit          3D
alpha-Tocopherolquinone
 82 82  0  0  0  0  0  0  0  0999 V2000
    9.7620    0.6267   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061307472D          

 32 32  0  0  0  0            999 V2000
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034408

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3

> <INCHI_KEY>
LTVDFSLWFKLJDQ-UHFFFAOYSA-N

> <FORMULA>
C29H50O3

> <MOLECULAR_WEIGHT>
446.7055

> <EXACT_MASS>
446.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.216355578100234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.029761174

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.43694867913376

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8580785637670599

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
137.42569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034408
     RDKit          3D
alpha-Tocopherolquinone
 82 82  0  0  0  0  0  0  0  0999 V2000
    9.7620    0.6267   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    0.5502   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -0.6123   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.8195   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.6804   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -1.7971    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.5026    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.4508    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.4677    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4906    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.9972    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    0.7427    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -1.4687    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.6549    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.5563    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.0232    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.6364   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    1.0670    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.7544   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    0.8214   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    0.0363    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.0623    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.9915   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.9353   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -1.5380    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6711   -0.9700   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746   -0.6079    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    0.1686   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    1.6622   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.8806   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    1.7825   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    2.8973   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    0.7922   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -0.2037   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    1.5554   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.8239   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -2.7124   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1199   -1.9051   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.4368    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.0026    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.0534   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.5020    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.2414    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.9554    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.1563    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.1865    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -2.4690    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -1.2340   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.4844    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -2.1521    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.9263    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.3156    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.7377   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.4184   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.1019   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.2013   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.8411    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.6421    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    2.4549    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.4554   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.4161   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.0583   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -0.4912    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    0.8721    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    2.0216    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    1.3435    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -1.6256   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -0.4967   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -2.8181   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -2.4622    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1965   -2.5560    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.0431    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -1.8571   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8613   -0.8566    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8531   -1.1293   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1188    0.5045   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    0.7674   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -0.2419   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    0.9040   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.7482   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    3.1258    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.7246   -0.5407 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31  2  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  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      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.344   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.239   5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      44.011   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      38.677   6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      36.779   2.516   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   32                                             
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0034408
HETATM    1  C1  UNL     1       9.762   0.627  -2.510  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.580   0.550  -1.643  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.231  -0.612  -1.142  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.005  -1.819  -1.439  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.061  -0.680  -0.286  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.717  -1.797   0.202  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.260   0.503   0.037  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.074   0.451   0.903  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.000  -0.468   0.350  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.789  -0.491   1.289  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.223  -0.997   2.664  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.194   0.743   1.416  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.814  -1.469   0.682  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.550  -1.655   1.420  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.400  -0.556   1.604  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.128   0.023   0.445  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.347   0.636  -0.654  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.092   1.067   1.017  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.932   1.754  -0.008  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.792   0.821  -0.823  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.780   0.036   0.095  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.596   1.062   0.759  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.403  -0.992  -0.769  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.376  -1.935  -0.229  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.700  -1.538   0.264  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.671  -0.970  -0.701  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.975  -0.608   0.026  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.275   0.169  -1.554  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.632   1.662  -0.480  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.840   2.881  -0.171  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.816   1.783  -1.358  1.00  0.00           C  
HETATM   32  O3  UNL     1       8.148   2.897  -1.836  1.00  0.00           O  
HETATM   33  H1  UNL     1       9.519   0.792  -3.584  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.476  -0.204  -2.357  1.00  0.00           H  
HETATM   35  H3  UNL     1      10.328   1.555  -2.206  1.00  0.00           H  
HETATM   36  H4  UNL     1      10.016  -1.824  -0.994  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.458  -2.712  -1.084  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.120  -1.905  -2.553  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.657   1.437   1.142  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.382  -0.003   1.886  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.624  -0.053  -0.613  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.363  -1.502   0.274  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.820  -0.241   3.198  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.740  -1.955   2.539  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.307  -1.156   3.254  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.351   1.186   2.283  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.392  -2.469   0.722  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.681  -1.234  -0.365  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.027  -2.484   0.868  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.732  -2.152   2.424  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.232  -0.926   2.307  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.053   0.316   2.166  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.820  -0.738  -0.029  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.374   1.418  -0.361  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.060  -0.102  -1.394  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.119   1.201  -1.294  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.476   1.841   1.572  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.743   0.642   1.807  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.633   2.455   0.587  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.419   2.455  -0.673  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.430   1.416  -1.484  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.198   0.058  -1.333  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.080  -0.491   0.828  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.630   0.872   0.985  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.603   2.022   0.143  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.097   1.344   1.735  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.522  -1.626  -1.151  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.731  -0.497  -1.729  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.522  -2.818  -0.957  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.853  -2.462   0.653  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.197  -2.556   0.573  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.711  -1.043   1.283  1.00  0.00           H  
HETATM   73  H41 UNL     1      -9.002  -1.857  -1.356  1.00  0.00           H  
HETATM   74  H42 UNL     1      -9.861  -0.857   1.095  1.00  0.00           H  
HETATM   75  H43 UNL     1     -10.853  -1.129  -0.387  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.119   0.504  -0.006  1.00  0.00           H  
HETATM   77  H45 UNL     1      -9.201   0.767  -1.859  1.00  0.00           H  
HETATM   78  H46 UNL     1      -7.940  -0.242  -2.561  1.00  0.00           H  
HETATM   79  H47 UNL     1      -7.590   0.904  -1.166  1.00  0.00           H  
HETATM   80  H48 UNL     1       6.234   3.748  -0.746  1.00  0.00           H  
HETATM   81  H49 UNL     1       5.889   3.126   0.889  1.00  0.00           H  
HETATM   82  H50 UNL     1       4.803   2.725  -0.541  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   31
CONECT    3    4    5
CONECT    4   36   37   38
CONECT    5    6    6    7
CONECT    7    8   29   29
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   13
CONECT   11   43   44   45
CONECT   12   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18   53
CONECT   17   54   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   28   73
CONECT   27   74   75   76
CONECT   28   77   78   79
CONECT   29   30   31
CONECT   30   80   81   82
CONECT   31   32   32
END

HMDB0034408
     RDKit          3D
alpha-Tocopherolquinone
 82 82  0  0  0  0  0  0  0  0999 V2000
    9.7620    0.6267   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    0.5502   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -0.6123   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.8195   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.6804   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -1.7971    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.5026    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.4508    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.4677    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4906    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.9972    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    0.7427    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -1.4687    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.6549    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.5563    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.0232    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.6364   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    1.0670    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.7544   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    0.8214   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    0.0363    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.0623    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.9915   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.9353   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -1.5380    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6711   -0.9700   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746   -0.6079    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    0.1686   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    1.6622   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.8806   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    1.7825   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    2.8973   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    0.7922   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -0.2037   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    1.5554   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.8239   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -2.7124   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1199   -1.9051   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.4368    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.0026    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.0534   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.5020    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.2414    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.9554    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.1563    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.1865    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -2.4690    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -1.2340   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.4844    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -2.1521    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.9263    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.3156    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.7377   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.4184   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.1019   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.2013   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.8411    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.6421    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    2.4549    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.4554   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.4161   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.0583   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -0.4912    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    0.8721    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    2.0216    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    1.3435    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -1.6256   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -0.4967   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -2.8181   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -2.4622    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1965   -2.5560    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.0431    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -1.8571   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8613   -0.8566    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8531   -1.1293   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1188    0.5045   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    0.7674   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -0.2419   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    0.9040   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.7482   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    3.1258    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.7246   -0.5407 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31  2  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Tocopherolquinone	Generator
Α-tocopherolquinone	Generator
2 (3-Hydroxy-3,7,11,15-tetramethylhexadecyl)- 3,5,6-trimethyl-1,4-benzoquinone	MeSH
Eutrophyl	MeSH
alpha-Tocopherol quinone	MeSH
alpha-Tocopheryl quinone	MeSH
alpha-Tocoquinone	MeSH
delta-Tocopherylquinone	MeSH
gamma-Tocopherylquinone	MeSH
Tocopherolquinone	MeSH
Tocopherylquinone	MeSH
Tocopherylquinone, ((3R,7R,11R*)-(+-))-isomer	MeSH
Vitamin e quinone	MeSH
a-Tocopheryl quinone	HMDB
a-Tocoquinone	HMDB
alpha-Tocopheroquinone	HMDB
D 178	HMDB
Ipotensil	HMDB
Metorena	HMDB
Tensiopress	HMDB
Trimina	HMDB
Vitapressina	HMDB
alpha-Tocopherolquinone	MeSH

Chemical Formula

C₂₉H₅₀O₃

Average Molecular Weight

446.7055

Monoisotopic Molecular Weight

446.375995466

IUPAC Name

2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

7559-04-8

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O

InChI Identifier

InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3

InChI Key

LTVDFSLWFKLJDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinone
Quinone
P-benzoquinone
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034408)

Source

Endogenous

Endogenous (HMDB: HMDB0034408)

Plant

Plant (HMDB: HMDB0034408)
Poaceae (HMDB: HMDB0034408)

Animal

Animal (HMDB: HMDB0034408)

Exogenous

Food

Food (HMDB: HMDB0034408)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Herb

Anise (FooDB: FOOD00137)

Exogenous (HMDB: HMDB0034408)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034408)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034408)

Lipid metabolism pathway (HMDB: HMDB0034408)

Cellular process

Cell signaling (HMDB: HMDB0034408)

Biochemical process

Lipid transport (HMDB: HMDB0034408)

Role

Biological role

Energy source (HMDB: HMDB0034408)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034408)

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
Water Solubility	0.00041 g/L	ALOGPS
logP	7.09	ALOGPS
logP	9.03	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.44	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	137.43 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.714	31661259
DarkChem	[M-H]-	209.533	31661259
DeepCCS	[M+H]+	226.034	30932474
DeepCCS	[M-H]-	222.66	30932474
DeepCCS	[M-2H]-	258.558	30932474
DeepCCS	[M+Na]+	234.849	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	215.8	32859911
AllCCS	[M+NH4]+	219.4	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopherolquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O	4012.8	Standard polar	33892256
alpha-Tocopherolquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O	3153.3	Standard non polar	33892256
alpha-Tocopherolquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O	3149.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopherolquinone,1TMS,isomer #1	CC1=C(C)C(=O)C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C)=C(C)C1=O	3379.7	Semi standard non polar	33892256
alpha-Tocopherolquinone,1TBDMS,isomer #1	CC1=C(C)C(=O)C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C)=C(C)C1=O	3624.8	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 - alpha-Tocopherolquinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-7892600000-f0485dd48007bc1c4813	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherolquinone GC-MS (1 TMS) - 70eV, Positive	splash10-0udl-9524240000-dcf4b3026071bb5948b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherolquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherolquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherolquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherolquinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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-Tocopherolquinone 10V, Positive-QTOF	splash10-004j-1102900000-49a0f229d8be1d2a90c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 20V, Positive-QTOF	splash10-03di-6976600000-68c67a03280d0fc70f62	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 40V, Positive-QTOF	splash10-0pb9-9354000000-78325deb5c05a3bae207	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 10V, Negative-QTOF	splash10-0002-0001900000-d96003242c85e61998d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 20V, Negative-QTOF	splash10-002b-0113900000-2637be642ce270d086a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 40V, Negative-QTOF	splash10-004l-7149600000-e407795567ef4b3d9712	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 10V, Positive-QTOF	splash10-004j-1024900000-c1e044b40138528be55a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 20V, Positive-QTOF	splash10-05mk-9404200000-c42a18d7d61055a4485c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 40V, Positive-QTOF	splash10-0ced-9700000000-e3754e031d8a907d0581	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 10V, Negative-QTOF	splash10-0002-0000900000-faa9c64132b6ef6d8e37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 20V, Negative-QTOF	splash10-0002-0510900000-ddefa2f1f90501841fff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherolquinone 40V, Negative-QTOF	splash10-01t9-0983500000-b3d13f0d982becd8fa36	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

FDB012799

KNApSAcK ID

C00019451

Chemspider ID

22627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for alpha-Tocopherolquinone (HMDB0034408)

MOL for HMDB0034408 (alpha-Tocopherolquinone)

3D MOL for HMDB0034408 (alpha-Tocopherolquinone)

3D SDF for HMDB0034408 (alpha-Tocopherolquinone)

3D-SDF for HMDB0034408 (alpha-Tocopherolquinone)

PDB for HMDB0034408 (alpha-Tocopherolquinone)

3D PDB for HMDB0034408 (alpha-Tocopherolquinone)

SMILES for HMDB0034408 (alpha-Tocopherolquinone)

INCHI for HMDB0034408 (alpha-Tocopherolquinone)

Structure for HMDB0034408 (alpha-Tocopherolquinone)

3D Structure for HMDB0034408 (alpha-Tocopherolquinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra