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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:01:48 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034227

Secondary Accession Numbers

HMDB34227

Metabolite Identification

Common Name

alpha-Tocopherol acetate

Description

alpha-Tocopherol acetate, also known as a-tocopherol acetic acid, belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review a significant number of articles have been published on alpha-Tocopherol acetate.

Structure

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


  Mrv0541 02241218112D          

 34 35  0  0  0  0            999 V2000
   -4.9977    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2835    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4290   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0259852
     RDKit          3D
Vitamin E acetate
 86 87  0  0  0  0  0  0  0  0999 V2000
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 33 84  1  0
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 33 86  1  0
M  END


  Mrv0541 02241218112D          

 34 35  0  0  0  0            999 V2000
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   -6.4276    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

> <INCHI_KEY>
ZAKOWWREFLAJOT-UHFFFAOYSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.226776858574546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.418543556000001

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8567558795249655

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
144.5256

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259852
     RDKit          3D
Vitamin E acetate
 86 87  0  0  0  0  0  0  0  0999 V2000
  -11.2973    1.2311    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9587    1.3540    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5965    2.4193    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673    0.3046    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039    0.3050    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.1541   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946   -0.6597   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1439   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -0.6336   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181    0.3273   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    0.7879    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    0.7656    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    1.2690    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    1.2787    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.1826    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -0.0332   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -1.5580   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.6206   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.1355    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.8673   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.3836    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.7046    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -1.0997    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.5228    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.9477    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -1.2939   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -0.8955   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -1.0157   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.4063   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    0.8205   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.1935    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -1.2749    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    0.9108    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.3780   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9251    2.0957    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7654    0.2705    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1761    1.2305    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001   -1.4542   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5046   -1.0292   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1326    0.1794   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.5349   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.0351   -3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111   -1.7229   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919    0.5733    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103    2.2561    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0290    1.5399    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    2.1985    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    1.3339    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.3867    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.7402    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -1.9336   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.7816   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -2.0191    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.5167   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.7227   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.9393   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.1998    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.7495   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    1.9463   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.9704    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.1790    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.2314    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.4391    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -1.6394    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.4094   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.3889    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -2.6690    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    0.1972    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.2032    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.4510   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.0359   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.5072   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.7103   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.4178   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -1.6215    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    1.1115   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597    0.6278    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6298    1.9443   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621    0.7383   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816    0.3983    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680   -1.8347    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.7610   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845   -1.4715    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    0.2623    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2290    1.2094   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    1.8525    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16 34  1  0
 12  5  1  0
 34 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 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
 22 61  1  0
 22 62  1  0
 22 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
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.329   0.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.329  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.996  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.665  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.665   0.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.996   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.332  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.332   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.996   3.081   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.662   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.662  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.996  -3.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.668  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.335  -0.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332  -0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.665  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.998  -0.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.332  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.665  -0.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.998  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.331  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.665  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.998  -0.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.331  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.912   0.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.332   0.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.665   0.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.998   0.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.998   0.769   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.331   1.543   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.001  -0.772   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   15   28                                             
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    6                                                            
CONECT   12    1   32                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26                                                            
CONECT   28    8                                                            
CONECT   29   18                                                            
CONECT   30   22                                                            
CONECT   31   26                                                            
CONECT   32   12   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0034227
HETATM    1  C1  UNL     1      -9.844  -2.230   1.516  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.587  -1.536   1.178  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.606  -0.267   1.237  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.415  -2.221   0.806  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.314  -1.396   0.520  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.411  -1.010   1.477  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.593  -1.476   2.872  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.350  -0.200   1.141  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.373   0.215   2.188  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.156   0.246  -0.144  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.058  -0.135  -1.118  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.111  -0.938  -0.787  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.066  -1.336  -1.840  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.787   0.388  -2.480  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.486   1.870  -2.290  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.167   2.060  -1.519  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.293   3.401  -0.825  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.090   2.034  -2.541  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.686   2.221  -2.049  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.308   1.158  -1.096  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.140   1.292  -0.557  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.248   0.111   0.376  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.117   1.241  -1.663  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.545   1.401  -1.386  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.397   0.541  -0.592  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.692  -0.853  -0.934  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.585  -1.847  -1.027  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.687  -1.466   0.073  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.992  -0.762   0.129  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.842  -1.524   1.161  1.00  0.00           C  
HETATM   31  C29 UNL     1       9.205  -0.868   1.289  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.963   0.556   1.743  1.00  0.00           C  
HETATM   33  C31 UNL     1      10.015  -1.638   2.308  1.00  0.00           C  
HETATM   34  O3  UNL     1      -3.098   1.068  -0.536  1.00  0.00           O  
HETATM   35  H1  UNL     1     -10.567  -2.014   0.678  1.00  0.00           H  
HETATM   36  H2  UNL     1     -10.274  -1.718   2.409  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.701  -3.306   1.665  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.656  -1.280   3.198  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.466  -2.587   2.944  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.963  -0.925   3.588  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.834   1.050   2.772  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.445   0.589   1.720  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.086  -0.632   2.847  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.372  -0.527  -2.507  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.639  -2.195  -2.416  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.020  -1.712  -1.367  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.630   0.306  -3.165  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.873  -0.101  -2.889  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.277   2.252  -1.593  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.479   2.402  -3.245  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.687   3.423   0.122  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.350   3.492  -0.490  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.072   4.250  -1.491  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.201   1.051  -3.091  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.286   2.789  -3.362  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.543   3.217  -1.571  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.013   2.272  -2.957  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.915   1.318  -0.155  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.470   0.145  -1.453  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.190   2.253  -0.036  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.386   0.139   1.123  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.068  -0.849  -0.178  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.176   0.014   0.928  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.953   0.321  -2.309  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.858   2.059  -2.443  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.058   1.672  -2.395  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.640   2.458  -0.877  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.229   0.722   0.507  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.469   1.057  -0.669  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.188  -0.852  -1.953  1.00  0.00           H  
HETATM   71  H37 UNL     1       3.173  -1.959   0.021  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.816  -1.685  -1.766  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.081  -2.863  -1.180  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.876  -2.498  -0.303  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.153  -1.533   1.019  1.00  0.00           H  
HETATM   76  H42 UNL     1       7.469  -0.805  -0.869  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.931   0.308   0.426  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.304  -1.473   2.127  1.00  0.00           H  
HETATM   79  H45 UNL     1       7.984  -2.564   0.863  1.00  0.00           H  
HETATM   80  H46 UNL     1       9.754  -0.868   0.336  1.00  0.00           H  
HETATM   81  H47 UNL     1       8.157   0.594   2.525  1.00  0.00           H  
HETATM   82  H48 UNL     1       9.888   0.892   2.269  1.00  0.00           H  
HETATM   83  H49 UNL     1       8.735   1.200   0.895  1.00  0.00           H  
HETATM   84  H50 UNL     1       9.352  -2.005   3.133  1.00  0.00           H  
HETATM   85  H51 UNL     1      10.580  -2.473   1.851  1.00  0.00           H  
HETATM   86  H52 UNL     1      10.722  -0.918   2.776  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    7   38   39   40
CONECT    8    9   10   10
CONECT    9   41   42   43
CONECT   10   11   34
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   44   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   18   34
CONECT   17   51   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   23   60
CONECT   22   61   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   33   80
CONECT   32   81   82   83
CONECT   33   84   85   86
END

HMDB0259852
     RDKit          3D
Vitamin E acetate
 86 87  0  0  0  0  0  0  0  0999 V2000
  -11.2973    1.2311    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9587    1.3540    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5965    2.4193    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673    0.3046    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039    0.3050    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.1541   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946   -0.6597   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1439   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -0.6336   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181    0.3273   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    0.7879    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    0.7656    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    1.2690    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    1.2787    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.1826    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -0.0332   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -1.5580   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.6206   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.1355    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.8673   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.3836    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.7046    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -1.0997    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.5228    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.9477    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -1.2939   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -0.8955   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -1.0157   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.4063   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    0.8205   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.1935    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -1.2749    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    0.9108    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.3780   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9251    2.0957    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7654    0.2705    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1761    1.2305    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001   -1.4542   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5046   -1.0292   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1326    0.1794   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.5349   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.0351   -3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111   -1.7229   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919    0.5733    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103    2.2561    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0290    1.5399    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    2.1985    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    1.3339    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.3867    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.7402    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -1.9336   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.7816   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -2.0191    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.5167   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.7227   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.9393   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.1998    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.7495   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    1.9463   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.9704    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.1790    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.2314    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.4391    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -1.6394    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.4094   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.3889    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -2.6690    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    0.1972    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.2032    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.4510   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.0359   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.5072   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.7103   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.4178   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -1.6215    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    1.1115   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597    0.6278    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6298    1.9443   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621    0.7383   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816    0.3983    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680   -1.8347    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.7610   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845   -1.4715    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944    0.2623    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2290    1.2094   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    1.8525    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16 34  1  0
 12  5  1  0
 34 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 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
 22 61  1  0
 22 62  1  0
 22 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
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Tocopherol acetate	Generator
a-Tocopherol acetic acid	Generator
alpha-Tocopherol acetic acid	Generator
Α-tocopherol acetate	Generator
Α-tocopherol acetic acid	Generator
(+)-alpha -Tocopherol acetate	HMDB
(+)-alpha -Tocopheryl acetate	HMDB
(+)-alpha-Tocopherol acetate	HMDB
(+)-alpha-Tocopheryl acetate	HMDB
(+-)-alpha-Tocopherol acetate	HMDB
(2R,4'r,8'r)-alpha-Tocopherol acetate	HMDB
(2R,4'r,8'r)-alpha-Tocopheryl acetate	HMDB
(R,R,R)-alpha-Tocopheryl acetate	HMDB
Alfacol	HMDB
all-rac-alpha-Tocopheryl acetate	HMDB
alpha -Tocopherol acetate	HMDB
alpha -Tocopheryl acetate	HMDB
alpha-Tocopherol acetate, all rac	HMDB
alpha-Tocopheryl acetate	HMDB
Combinal e	HMDB
Contopheron	HMDB
Copherol 1250	HMDB
Covitol 1100	HMDB
Covitol 1360	HMDB
D,L-alpha-Tocopheryl acetate	HMDB
D-alpha -Tocopherol acetate	HMDB
D-alpha -Tocopheryl acetate	HMDB
D-alpha-Tocopherol acetate	HMDB
D-alpha-Tocopheryl acetate	HMDB, MeSH
D-Vitamin e acetate	HMDB
DL-alpha Tocopheryl acetate	HMDB
DL-alpha-Tocopherol acetate	HMDB
DL-alpha-Tocopheryl acetate	HMDB
e-Ferol	HMDB
e-Toplex	HMDB
e-Vicotrat	HMDB
Ecofrol	HMDB
ECON	HMDB
endo e Dompe	HMDB
Ephynal acetate	HMDB
Epsilan-m	HMDB
Erevit	HMDB
Fertilvit	HMDB
Gevex	HMDB
Juvela	HMDB
O-Acetyl-alpha-tocopherol	HMDB
Rovimix e 50Sd	HMDB
Spondyvit	HMDB
Syntopherol acetate	HMDB
Tocopherex	HMDB
Tocopherol acetate	HMDB, MeSH
Tocopherol acetate (JP15)	HMDB
Tocopheryl acetate	HMDB
Tocophrin	HMDB
Tofaxin	HMDB
Tokoferol acetate	HMDB
Vectan	HMDB
Vitamin e acetate	HMDB
Vitamin e acetate DL-form	HMDB
Vitamin e acetate, ((2R(4R,8R*))-(+-))-isomer	HMDB
Vitamin e acetate, (2R-(2R(4R,8R*)))-isomer	HMDB
Vitamin ealpha acetate	HMDB
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetic acid	Generator
Tocopherol succinate	MeSH
alpha Tocopherol succinate	MeSH
Acetate, tocopherol	MeSH
Calcium succinate, alpha-tocopheryl	MeSH
R,R,R-alpha-Tocopherol	MeSH
alpha Tocopheryl calcium succinate	MeSH
alpha-Tocopherol	MeSH
alpha-Tocopherol acetate	MeSH
alpha-Tocopherol hemisuccinate	MeSH
D alpha Tocopherol	MeSH
D alpha Tocopheryl acetate	MeSH
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
Succinate, tocopherol	MeSH
alpha Tocopherol hemisuccinate	MeSH
Tocopherol, D-alpha	MeSH
alpha Tocopherol	MeSH
alpha Tocopherol acetate	MeSH
alpha-Tocopheryl calcium succinate	MeSH
alpha-Tocopherol succinate	MeSH
D-alpha Tocopherol	MeSH

Chemical Formula

C₃₁H₅₂O₃

Average Molecular Weight

472.7428

Monoisotopic Molecular Weight

472.39164553

IUPAC Name

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

Traditional Name

tocopheryl acetate

CAS Registry Number

58-95-7

SMILES

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

InChI Identifier

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

InChI Key

ZAKOWWREFLAJOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034227)

Source

Exogenous

Exogenous (HMDB: HMDB0034227)

Food

Food (HMDB: HMDB0034227)

Endogenous

Endogenous (HMDB: HMDB0034227)

Animal

Animal (HMDB: HMDB0034227)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034227)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034227)

Lipid metabolism pathway (HMDB: HMDB0034227)

Cellular process

Cell signaling (HMDB: HMDB0034227)

Biochemical process

Lipid transport (HMDB: HMDB0034227)

Role

Biological role

Energy source (HMDB: HMDB0034227)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034227)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	26.5 - 27.5 °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	2.9e-06 g/L	ALOGPS
logP	9.19	ALOGPS
logP	10.42	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.53 m³·mol⁻¹	ChemAxon
Polarizability	60.23 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]+	214.068	31661259
DarkChem	[M-H]-	210.682	31661259
DeepCCS	[M+H]+	224.018	30932474
DeepCCS	[M-H]-	220.678	30932474
DeepCCS	[M-2H]-	256.541	30932474
DeepCCS	[M+Na]+	232.833	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	226.1	32859911
AllCCS	[M+Na]+	226.6	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	225.1	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.27 minutes	32390414
Predicted by Siyang on May 30, 2022	37.9775 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopherol acetate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1	3555.2	Standard polar	33892256
alpha-Tocopherol acetate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1	3141.2	Standard non polar	33892256
alpha-Tocopherol acetate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1	3235.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - alpha-Tocopherol acetate EI-B (Non-derivatized)	splash10-001i-7781900000-34720c5a64f531f3bbd6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha-Tocopherol acetate GC-EI-TOF (Non-derivatized)	splash10-014i-0910200000-819205321bef0c8e5662	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha-Tocopherol acetate EI-B (Non-derivatized)	splash10-001i-7781900000-34720c5a64f531f3bbd6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha-Tocopherol acetate GC-EI-TOF (Non-derivatized)	splash10-014i-0910200000-819205321bef0c8e5662	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9863700000-860ed6804ed9ef738587	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopherol acetate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate Linear Ion Trap , positive-QTOF	splash10-0a4i-0290200000-5d5efc5b967bb98d0bba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate Linear Ion Trap , positive-QTOF	splash10-0a4i-0171900000-32ce71aff04326c1e90a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate Linear Ion Trap , positive-QTOF	splash10-014r-0011900000-eba1fbfe21346022c1c3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate 20V, Positive-QTOF	splash10-00di-0941500000-dd2abc64beceb6658516	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate 10V, Positive-QTOF	splash10-00di-0551900000-535419307c506ce4d414	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - alpha-Tocopherol acetate 40V, Positive-QTOF	splash10-014j-0911100000-fa9aa6a4419d60578833	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 10V, Positive-QTOF	splash10-00e9-0140900000-b2c7acb082d332d4a619	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 20V, Positive-QTOF	splash10-0a4i-3890300000-1d8cb7d9b05bc338d709	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 40V, Positive-QTOF	splash10-0a4i-5980100000-f3baed50b0dcd5b12845	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 10V, Negative-QTOF	splash10-00fr-1000900000-724cbdaba8fb866937b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 20V, Negative-QTOF	splash10-05di-3130900000-5e94c50a5c9c593e553f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 40V, Negative-QTOF	splash10-0nml-5532900000-c469b7eb6c3aa5daf39f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 10V, Positive-QTOF	splash10-00di-1002900000-1abacf24080a9f18f97a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 20V, Positive-QTOF	splash10-0avi-9228600000-9412d84848d59d73b9cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 40V, Positive-QTOF	splash10-052b-9250000000-d1ff452b43816ca2aec3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 10V, Negative-QTOF	splash10-00di-0000900000-825a048b90377fe46a1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-194615699dcde684e350	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopherol acetate 40V, Negative-QTOF	splash10-0a5c-9182400000-cbf1bb3d7d818d572e4c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012538

KNApSAcK ID

Not Available

Chemspider ID

2033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Cortinas L, Villaverde C, Galobart J, Baucells MD, Codony R, Barroeta AC: Fatty acid content in chicken thigh and breast as affected by dietary polyunsaturation level. Poult Sci. 2004 Jul;83(7):1155-64. [PubMed:15285507 ]
Unger WP, Nethercott JR: Epidermolysis bullosa dystrophica treated with vitamin E and oral corticosteroids. Can Med Assoc J. 1973 May 5;108(9):1136-8. [PubMed:4704893 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Tocopherol acetate (HMDB0034227)

MOL for HMDB0034227 (alpha-Tocopherol acetate)

3D MOL for HMDB0034227 (alpha-Tocopherol acetate)

3D SDF for HMDB0034227 (alpha-Tocopherol acetate)

3D-SDF for HMDB0034227 (alpha-Tocopherol acetate)

PDB for HMDB0034227 (alpha-Tocopherol acetate)

3D PDB for HMDB0034227 (alpha-Tocopherol acetate)

SMILES for HMDB0034227 (alpha-Tocopherol acetate)

INCHI for HMDB0034227 (alpha-Tocopherol acetate)

Structure for HMDB0034227 (alpha-Tocopherol acetate)

3D Structure for HMDB0034227 (alpha-Tocopherol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra