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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:03:28 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034254

Secondary Accession Numbers

HMDB34254

Metabolite Identification

Common Name

eta-Tocopherol

Description

eta-Tocopherol, also known as η-tocopherol, 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 small amount of articles have been published on eta-Tocopherol.

Structure

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


  Mrv0541 05061307402D          

 29 30  0  0  0  0            999 V2000
   -9.6697    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    3.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 18  2  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END

HMDB0034254
     RDKit          3D
eta-Tocopherol
 75 76  0  0  0  0  0  0  0  0999 V2000
   -9.4596   -0.2780    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.3252    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668   -0.4419    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850    0.1081   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.4784   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915    2.2686    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1746    1.6913    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145    2.5112    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    2.0497   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.2458   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.2336   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.6641    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.0223   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.9619   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3246   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0298   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.8736   -2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.5320   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.7569   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.3205    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -1.5997    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -2.5825    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.2813    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -0.5113    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.6814    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.6575    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.3366    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    1.0758   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.6022   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024    0.2859    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -1.3407    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2251   -0.3162    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -1.5277    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    3.3419    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9730    3.5079    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    2.0539   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    3.0957   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5461   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.6023   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4886    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.0170    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7367    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.7106   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.0875   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.6470   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.3916   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9331   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.8407   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    1.0237   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.7308   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.9253   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.5974   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5757    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.1643    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4525   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.1863   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -0.5272    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.1881    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.0264    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.0770    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.0994   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.3603    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.1531    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.3452    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.1403    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1851    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.2962    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    0.3621    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    2.4421    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.9817   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    3.4420    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    2.2725    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    0.5557   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    1.9014   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.3534   -0.0953 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
 11 29  1  0
  7  2  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
M  END


  Mrv0541 05061307402D          

 29 30  0  0  0  0            999 V2000
   -9.6697    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    3.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
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 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 18  2  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034254

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3

> <INCHI_KEY>
PZZKGQBMBVYPGR-UHFFFAOYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60659406485928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.480874481333334

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.353224941238235

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855347262485402

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
125.29169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-tocopherol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034254
     RDKit          3D
eta-Tocopherol
 75 76  0  0  0  0  0  0  0  0999 V2000
   -9.4596   -0.2780    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.3252    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668   -0.4419    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850    0.1081   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.4784   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915    2.2686    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1746    1.6913    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145    2.5112    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    2.0497   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.2458   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.2336   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.6641    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.0223   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.9619   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3246   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0298   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.8736   -2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.5320   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.7569   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.3205    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -1.5997    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -2.5825    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.2813    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -0.5113    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.6814    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.6575    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.3366    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    1.0758   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.6022   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024    0.2859    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -1.3407    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2251   -0.3162    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -1.5277    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    3.3419    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9730    3.5079    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    2.0539   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    3.0957   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5461   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.6023   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4886    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.0170    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7367    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.7106   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.0875   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.6470   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.3916   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9331   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.8407   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    1.0237   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.7308   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.9253   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.5974   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5757    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.1643    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4525   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.1863   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -0.5272    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.1881    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.0264    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.0770    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.0994   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.3603    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.1531    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.3452    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.1403    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1851    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.2962    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    0.3621    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    2.4421    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.9817   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    3.4420    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    2.2725    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    0.5557   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    1.9014   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.3534   -0.0953 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
 11 29  1  0
  7  2  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  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     -18.050   8.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.716  10.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.382  10.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.047  10.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.901   4.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.702  10.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.049   8.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.714   8.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.380   8.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.383   8.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.715   8.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.048   8.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.381   8.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.713   8.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.794   9.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.046   8.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.278  10.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.858   5.752   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.837   8.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.716   8.914   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.382   8.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.047   8.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.374   5.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.321   8.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.364   6.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.331   7.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.712   8.914   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.881   6.397   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.186   7.467   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   27                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   16                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   21                                                       
CONECT   13    8   22                                                       
CONECT   14    9   22                                                       
CONECT   15   17   24                                                       
CONECT   16    9   27                                                       
CONECT   17   15   27                                                       
CONECT   18   23   26                                                       
CONECT   19   24   25                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   12                                                  
CONECT   22    4   13   14                                                  
CONECT   23    5   18   25                                                  
CONECT   24   15   19   26                                                  
CONECT   25   19   23   28                                                  
CONECT   26   18   24   29                                                  
CONECT   27    6   16   17   29                                             
CONECT   28   25                                                            
CONECT   29   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0034254
HETATM    1  C1  UNL     1      -9.460  -0.278   1.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.312   0.325   0.742  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.367  -0.442   0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.285   0.108  -0.551  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.135   1.478  -0.581  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.092   2.269   0.063  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.175   1.691   0.721  1.00  0.00           C  
HETATM    8  O1  UNL     1      -9.115   2.511   1.356  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.008   2.050  -1.319  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.739   1.246  -1.098  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.913  -0.234  -1.067  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.590  -0.664   0.405  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.037  -1.022  -1.965  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.578  -0.962  -1.691  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.869   0.325  -1.719  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.627   0.030  -1.480  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.081  -0.874  -2.576  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.883  -0.532  -0.106  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.405  -0.757  -0.036  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.721  -1.321   1.323  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.170  -1.600   1.551  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.755  -2.582   0.594  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.955  -0.281   1.600  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.396  -0.511   1.826  1.00  0.00           C  
HETATM   25  C24 UNL     1       7.236   0.681   1.943  1.00  0.00           C  
HETATM   26  C25 UNL     1       7.365   1.658   0.852  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.109   2.337   0.477  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.084   1.076  -0.370  1.00  0.00           C  
HETATM   29  O2  UNL     1      -5.294  -0.602  -1.208  1.00  0.00           O  
HETATM   30  H1  UNL     1     -10.402   0.286   1.290  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.570  -1.341   1.102  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.225  -0.316   2.522  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.450  -1.528   0.106  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.000   3.342   0.057  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.973   3.508   1.315  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.185   2.054  -2.428  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.770   3.096  -0.971  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.027   1.546  -1.942  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.339   1.602  -0.127  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.482  -0.489   1.037  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.781  -0.017   0.801  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.362  -1.737   0.434  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.243  -0.711  -3.038  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.416  -2.087  -1.959  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.041  -1.647  -2.412  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.402  -1.392  -0.638  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.202   0.933  -0.824  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.910   0.841  -2.668  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.119   1.024  -1.511  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.469  -0.731  -3.499  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.976  -1.925  -2.283  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.120  -0.597  -2.847  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.472  -1.576   0.023  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.536   0.164   0.660  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.638  -1.453  -0.854  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.935   0.186  -0.225  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.404  -0.527   2.062  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.080  -2.188   1.551  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.265  -2.026   2.573  1.00  0.00           H  
HETATM   60  H31 UNL     1       5.626  -3.077   1.104  1.00  0.00           H  
HETATM   61  H32 UNL     1       5.174  -2.099  -0.312  1.00  0.00           H  
HETATM   62  H33 UNL     1       4.022  -3.360   0.388  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.794   0.153   0.585  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.511   0.345   2.361  1.00  0.00           H  
HETATM   65  H36 UNL     1       6.516  -1.140   2.772  1.00  0.00           H  
HETATM   66  H37 UNL     1       6.857  -1.185   1.050  1.00  0.00           H  
HETATM   67  H38 UNL     1       6.912   1.296   2.864  1.00  0.00           H  
HETATM   68  H39 UNL     1       8.285   0.362   2.304  1.00  0.00           H  
HETATM   69  H40 UNL     1       8.109   2.442   1.224  1.00  0.00           H  
HETATM   70  H41 UNL     1       5.644   1.982  -0.466  1.00  0.00           H  
HETATM   71  H42 UNL     1       6.346   3.442   0.379  1.00  0.00           H  
HETATM   72  H43 UNL     1       5.373   2.272   1.287  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.357   0.556  -1.046  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.567   1.901  -0.933  1.00  0.00           H  
HETATM   75  H46 UNL     1       8.854   0.353  -0.095  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    7
CONECT    3    4   33
CONECT    4    5    5   29
CONECT    5    6    9
CONECT    6    7    7   34
CONECT    7    8
CONECT    8   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   13   29
CONECT   12   40   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   18   49
CONECT   17   50   51   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23   59
CONECT   22   60   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28   69
CONECT   27   70   71   72
CONECT   28   73   74   75
END

HMDB0034254
     RDKit          3D
eta-Tocopherol
 75 76  0  0  0  0  0  0  0  0999 V2000
   -9.4596   -0.2780    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.3252    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668   -0.4419    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850    0.1081   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.4784   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915    2.2686    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1746    1.6913    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145    2.5112    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    2.0497   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.2458   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.2336   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.6641    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.0223   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.9619   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3246   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0298   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.8736   -2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.5320   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.7569   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.3205    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -1.5997    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -2.5825    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -0.2813    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -0.5113    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.6814    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.6575    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.3366    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    1.0758   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.6022   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024    0.2859    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703   -1.3407    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2251   -0.3162    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -1.5277    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    3.3419    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9730    3.5079    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    2.0539   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    3.0957   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.5461   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.6023   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4886    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.0170    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.7367    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.7106   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -2.0875   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.6470   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.3916   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9331   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.8407   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    1.0237   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.7308   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.9253   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.5974   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5757    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.1643    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4525   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.1863   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -0.5272    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.1881    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.0264    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.0770    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.0994   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.3603    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.1531    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.3452    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.1403    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1851    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.2962    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    0.3621    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    2.4421    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.9817   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    3.4420    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    2.2725    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    0.5557   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    1.9014   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.3534   -0.0953 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
 11 29  1  0
  7  2  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Η-tocopherol	Generator
7-Methyltocol	HMDB

Chemical Formula

C₂₇H₄₆O₂

Average Molecular Weight

402.6529

Monoisotopic Molecular Weight

402.349780716

IUPAC Name

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

Traditional Name

n-tocopherol

CAS Registry Number

91-86-1

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2

InChI Identifier

InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3

InChI Key

PZZKGQBMBVYPGR-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
1-benzopyran
Benzopyran
Chromane
1-hydroxy-2-unsubstituted benzenoid
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034254)
Cell membrane (HMDB: HMDB0034254)

Cellular substructure

Extracellular (HMDB: HMDB0034254)
Membrane (HMDB: HMDB0034254)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034254)

Source

Endogenous

Endogenous (HMDB: HMDB0034254)

Plant

Poaceae (HMDB: HMDB0034254)

Animal

Animal (HMDB: HMDB0034254)

Exogenous

Food

Food (HMDB: HMDB0034254)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034254)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034254)

Cellular process

Cell signaling (HMDB: HMDB0034254)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034254)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034254)

Nutrient

Nutrient (HMDB: HMDB0034254)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034254)

Emulsifier (HMDB: HMDB0034254)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.8e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	8.75	ALOGPS
logP	9.48	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	10.35	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	125.29 m³·mol⁻¹	ChemAxon
Polarizability	51.61 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]+	201.566	31661259
DarkChem	[M-H]-	194.612	31661259
DeepCCS	[M+H]+	215.712	30932474
DeepCCS	[M-H]-	212.545	30932474
DeepCCS	[M-2H]-	248.111	30932474
DeepCCS	[M+Na]+	224.402	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
eta-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2	3541.8	Standard polar	33892256
eta-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2	2909.9	Standard non polar	33892256
eta-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2	3027.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
eta-Tocopherol,1TMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	2899.7	Semi standard non polar	33892256
eta-Tocopherol,1TBDMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	3148.6	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 - eta-Tocopherol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-6966000000-b9aeb4c173690953fa00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - eta-Tocopherol GC-MS (1 TMS) - 70eV, Positive	splash10-0btc-7745900000-8f28c4683a2d831dffd5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - eta-Tocopherol 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 - eta-Tocopherol 10V, Positive-QTOF	splash10-0udi-1742900000-52dfc1a7e0950ed97492	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 20V, Positive-QTOF	splash10-000i-1920000000-3d9f7288b80ae53375d1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 40V, Positive-QTOF	splash10-052r-5920000000-f62232b68294c03ac471	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 10V, Negative-QTOF	splash10-0udi-0110900000-bbb8fd4b6ec0492f78e8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 20V, Negative-QTOF	splash10-0udr-0931800000-0c662fbd67f3ee63ab30	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 40V, Negative-QTOF	splash10-000i-0933000000-c60a4104e6b6204cb092	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 10V, Positive-QTOF	splash10-0udi-3123900000-3c921f93bdbb41a4d8d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 20V, Positive-QTOF	splash10-0a6s-9221000000-41ea826d5bbd50c0e694	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 40V, Positive-QTOF	splash10-056s-9300000000-1f132b40a6e4d4795140	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 10V, Negative-QTOF	splash10-0udi-0000900000-079f76b4d985e4b92c9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 20V, Negative-QTOF	splash10-0udi-0401900000-3cd474269c5bfcd33c81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - eta-Tocopherol 40V, Negative-QTOF	splash10-004i-1902000000-62cbf92360733a0bcfc5	2021-09-24	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

FDB012571

KNApSAcK ID

C00007364

Chemspider ID

8063063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9887390

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841461

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 eta-Tocopherol (HMDB0034254)

MOL for HMDB0034254 (eta-Tocopherol)

3D MOL for HMDB0034254 (eta-Tocopherol)

3D SDF for HMDB0034254 (eta-Tocopherol)

3D-SDF for HMDB0034254 (eta-Tocopherol)

PDB for HMDB0034254 (eta-Tocopherol)

3D PDB for HMDB0034254 (eta-Tocopherol)

SMILES for HMDB0034254 (eta-Tocopherol)

INCHI for HMDB0034254 (eta-Tocopherol)

Structure for HMDB0034254 (eta-Tocopherol)

3D Structure for HMDB0034254 (eta-Tocopherol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra