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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:03:24 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034253

Secondary Accession Numbers

HMDB34253

Metabolite Identification

Common Name

z2-Tocopherol

Description

z2-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 z2-Tocopherol.

Structure

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


  Mrv0541 05061307402D          

 30 31  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
    2.5861    4.9776    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
   -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
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    2.0558    4.3456    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
    0.7130    3.8569    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
   -0.3816    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
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 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
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 23 19  1  0  0  0  0
 24  6  1  0  0  0  0
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 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 26 25  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  END

HMDB0034253
     RDKit          3D
z2-Tocopherol
 78 79  0  0  0  0  0  0  0  0999 V2000
    9.2838    0.0598   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307402D          

 30 31  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
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M  END
> <DATABASE_ID>
HMDB0034253

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3

> <INCHI_KEY>
WZVWUSABZGIQJZ-UHFFFAOYSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.6795

> <EXACT_MASS>
416.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69954865001014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
9.994295870666667

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.711153952964356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855326010088584

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
130.33289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034253
     RDKit          3D
z2-Tocopherol
 78 79  0  0  0  0  0  0  0  0999 V2000
    9.2838    0.0598   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -0.1916   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.6911   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.4752   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.6737    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.5903    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -2.8052    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720   -1.3400    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -2.2427    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.9752    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.2767    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.0551   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.1895   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    2.3763   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.4041    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.6906   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.8792   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    3.3802   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.2504   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.2109   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.1205    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.2315    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.0385    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -2.1490    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -1.8793   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.5813   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.3802   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567   -1.4944   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405    0.9137   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    1.3645   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485    1.1141   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9864   -0.0660    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587   -0.6349   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    1.5872   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.4183    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -3.4593    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -2.6215    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342   -2.0655    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.7175    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -1.4849    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.8769    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -0.0131    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.7191   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.7286   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -0.1853   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    3.0146    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    2.8920   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    2.1162    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    3.5005    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    2.1092   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.5935   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.5375    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    3.8759   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    3.5944   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    3.8538    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.7111   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    1.6342   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.4685   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.3510   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.1634   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.9748    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.8728    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    0.6661    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.4593    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.4192    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -2.2758    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.1753    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -2.0964   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121   -2.6664   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.3152   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.6443   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -0.3509    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -2.3530    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632   -1.1206    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -1.7244   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234    1.6496   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5401    0.7864   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2385    1.3428    0.5625 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  1  0
  6  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
  8  2  1  0
 30  4  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  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       4.827   9.292   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.702  10.094   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.049   8.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.714   8.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.380   8.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.383   8.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.715   8.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.048   8.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.381   8.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.713   8.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.794   9.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.046   8.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.278  10.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.858   5.752   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       3.837   8.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.321   8.379   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       4.364   6.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.712   8.914   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.881   6.397   0.000  0.00  0.00           O+0
HETATM   30  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   24                                                            
CONECT    7   28                                                            
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   17                                                       
CONECT   11    8   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14    9   22                                                       
CONECT   15   10   22                                                       
CONECT   16   18   25                                                       
CONECT   17   10   28                                                       
CONECT   18   16   28                                                       
CONECT   19   23   26                                                       
CONECT   20    1    2   11                                                  
CONECT   21    3   12   13                                                  
CONECT   22    4   14   15                                                  
CONECT   23    5   19   27                                                  
CONECT   24    6   25   27                                                  
CONECT   25   16   24   26                                                  
CONECT   26   19   25   30                                                  
CONECT   27   23   24   29                                                  
CONECT   28    7   17   18   30                                             
CONECT   29   27                                                            
CONECT   30   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0034253
HETATM    1  C1  UNL     1       9.284   0.060  -0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.881  -0.192  -0.247  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.882   0.691  -0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.566   0.475  -0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.296  -0.674   0.562  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.284  -1.590   0.878  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.944  -2.805   1.638  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.572  -1.340   0.470  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.584  -2.243   0.773  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.924  -0.975   1.019  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.118   0.277   1.135  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.182   1.055  -0.166  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.705   0.189  -1.281  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.505   2.376  -0.055  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.077   2.404   0.320  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.119   1.691  -0.592  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.309   1.879  -0.032  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.536   3.380  -0.022  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.341   1.250  -0.912  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.216  -0.211  -1.128  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.265  -1.120   0.007  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.428  -1.232   0.891  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.911  -0.039   1.623  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.525  -2.149   0.446  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.183  -1.879  -0.848  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.882  -0.581  -1.023  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.016  -0.380  -0.047  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.057  -1.494  -0.236  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.741   0.914  -0.342  1.00  0.00           C  
HETATM   30  O2  UNL     1       4.567   1.364  -0.444  1.00  0.00           O  
HETATM   31  H1  UNL     1       9.349   1.114  -1.005  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.986  -0.066   0.185  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.559  -0.635  -1.481  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.097   1.587  -1.095  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.881  -3.418   1.771  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.257  -3.459   1.035  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.470  -2.621   2.611  1.00  0.00           H  
HETATM   38  H8  UNL     1       9.534  -2.065   0.476  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.509  -1.717   0.299  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.888  -1.485   2.009  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.532   0.877   1.953  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.056  -0.013   1.286  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.133   0.719  -2.073  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.195  -0.729  -0.898  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.621  -0.185  -1.844  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.133   3.015   0.645  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.637   2.892  -1.040  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.917   2.116   1.391  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.778   3.501   0.313  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.212   2.109  -1.608  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.300   0.593  -0.619  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.278   1.538   0.996  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.997   3.876  -0.868  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.627   3.594  -0.228  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.200   3.854   0.912  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.152   1.711  -1.938  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.331   1.634  -0.648  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.892  -0.469  -1.982  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.189  -0.351  -1.608  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.084  -2.163  -0.413  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.309  -0.975   0.610  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.985  -1.873   1.799  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.550   0.666   1.116  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.057   0.459   2.175  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.537  -0.419   2.493  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.257  -2.276   1.291  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.032  -3.175   0.359  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.531  -2.096  -1.736  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.012  -2.666  -0.993  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.273   0.315  -1.085  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.387  -0.644  -2.046  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.697  -0.351   1.010  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.830  -2.353   0.394  1.00  0.00           H  
HETATM   74  H44 UNL     1      -9.063  -1.121   0.040  1.00  0.00           H  
HETATM   75  H45 UNL     1      -8.051  -1.724  -1.322  1.00  0.00           H  
HETATM   76  H46 UNL     1      -7.023   1.650  -0.787  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.540   0.786  -1.092  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.238   1.343   0.562  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    8
CONECT    3    4   34
CONECT    4    5    5   30
CONECT    5    6   10
CONECT    6    7    8    8
CONECT    7   35   36   37
CONECT    8    9
CONECT    9   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   14   30
CONECT   13   43   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24   62
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28   29   72
CONECT   28   73   74   75
CONECT   29   76   77   78
END

HMDB0034253
     RDKit          3D
z2-Tocopherol
 78 79  0  0  0  0  0  0  0  0999 V2000
    9.2838    0.0598   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -0.1916   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.6911   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.4752   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.6737    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.5903    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -2.8052    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720   -1.3400    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -2.2427    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.9752    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.2767    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.0551   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.1895   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    2.3763   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.4041    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.6906   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.8792   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    3.3802   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.2504   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.2109   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.1205    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.2315    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.0385    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -2.1490    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -1.8793   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.5813   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.3802   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567   -1.4944   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405    0.9137   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    1.3645   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485    1.1141   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9864   -0.0660    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587   -0.6349   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    1.5872   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -3.4183    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -3.4593    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -2.6215    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342   -2.0655    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.7175    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -1.4849    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.8769    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -0.0131    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.7191   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.7286   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -0.1853   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    3.0146    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    2.8920   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    2.1162    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    3.5005    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    2.1092   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.5935   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.5375    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    3.8759   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    3.5944   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    3.8538    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.7111   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    1.6342   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.4685   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.3510   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.1634   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.9748    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.8728    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    0.6661    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.4593    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.4192    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -2.2758    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.1753    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -2.0964   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121   -2.6664   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.3152   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.6443   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -0.3509    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -2.3530    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632   -1.1206    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -1.7244   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234    1.6496   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5401    0.7864   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2385    1.3428    0.5625 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  1  0
  6  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
  8  2  1  0
 30  4  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dimethyltocol	HMDB

Chemical Formula

C₂₈H₄₈O₂

Average Molecular Weight

416.6795

Monoisotopic Molecular Weight

416.36543078

IUPAC Name

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

Traditional Name

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

CAS Registry Number

17976-95-3

SMILES

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

InChI Identifier

InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3

InChI Key

WZVWUSABZGIQJZ-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
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: HMDB0034253)
Cell membrane (HMDB: HMDB0034253)

Cellular substructure

Extracellular (HMDB: HMDB0034253)
Membrane (HMDB: HMDB0034253)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034253)

Source

Endogenous

Endogenous (HMDB: HMDB0034253)

Plant

Poaceae (HMDB: HMDB0034253)

Animal

Animal (HMDB: HMDB0034253)

Exogenous

Food

Food (HMDB: HMDB0034253)

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: HMDB0034253)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034253)

Cellular process

Cell signaling (HMDB: HMDB0034253)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034253)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034253)

Nutrient

Nutrient (HMDB: HMDB0034253)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034253)

Emulsifier (HMDB: HMDB0034253)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-4 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.0e-06 g/L	ALOGPS
logP	8.8	ALOGPS
logP	9.99	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	10.71	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	130.33 m³·mol⁻¹	ChemAxon
Polarizability	53.7 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]+	200.613	31661259
DarkChem	[M-H]-	197.049	31661259
DeepCCS	[M+H]+	216.535	30932474
DeepCCS	[M-H]-	213.215	30932474
DeepCCS	[M-2H]-	249.06	30932474
DeepCCS	[M+Na]+	225.35	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
z2-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1	3637.7	Standard polar	33892256
z2-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1	3029.9	Standard non polar	33892256
z2-Tocopherol	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1	3100.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
z2-Tocopherol,1TMS,isomer #1	CC1=CC2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C	3010.4	Semi standard non polar	33892256
z2-Tocopherol,1TBDMS,isomer #1	CC1=CC2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3264.0	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 - z2-Tocopherol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lyo-6954200000-55d04778cd98f01b49ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - z2-Tocopherol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-6634900000-706c72cccdafa7a483af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - z2-Tocopherol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - z2-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 - z2-Tocopherol 10V, Positive-QTOF	splash10-014i-0842900000-622c8389a2391a821089	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Positive-QTOF	splash10-0udi-1910000000-9c85bda83ffc278ab6cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Positive-QTOF	splash10-0zfr-3930000000-fa226a4994bdecd91822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Negative-QTOF	splash10-014i-0110900000-3911bf19341328eed4cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Negative-QTOF	splash10-014j-0921700000-80563e0b3b3815ab24aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Negative-QTOF	splash10-00kk-0923000000-d279b6d0ac141ddf51a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Negative-QTOF	splash10-014i-0000900000-a74b65a822c3cc7625b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Negative-QTOF	splash10-014i-0201900000-89098a9594dca92acb0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Negative-QTOF	splash10-0214-2924200000-1900ae282de024c43481	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Positive-QTOF	splash10-014i-3114900000-176ee15e1816ef2853a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Positive-QTOF	splash10-0a4m-9122000000-1a13effa16f7c847a33d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Positive-QTOF	splash10-054p-9210000000-f23eb2628e2f92f44f95	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

FDB012570

KNApSAcK ID

Not Available

Chemspider ID

7998978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9823230

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 z2-Tocopherol (HMDB0034253)

MOL for HMDB0034253 (z2-Tocopherol)

3D MOL for HMDB0034253 (z2-Tocopherol)

3D SDF for HMDB0034253 (z2-Tocopherol)

3D-SDF for HMDB0034253 (z2-Tocopherol)

PDB for HMDB0034253 (z2-Tocopherol)

3D PDB for HMDB0034253 (z2-Tocopherol)

SMILES for HMDB0034253 (z2-Tocopherol)

INCHI for HMDB0034253 (z2-Tocopherol)

Structure for HMDB0034253 (z2-Tocopherol)

3D Structure for HMDB0034253 (z2-Tocopherol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra