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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:28:14 UTC

Update Date

2021-09-26 22:58:26 UTC

HMDB ID

HMDB0248242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Tocopheryloxyacetic acid

Description

alpha-Tocopheryloxyacetic acid, also known as a-tocopheryloxyacetate, 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 very few articles have been published on alpha-Tocopheryloxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-tocopheryloxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Tocopheryloxyacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112103282D          

 35 36  0  0  0  0            999 V2000
    2.4236   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -5.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -4.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5498    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 15  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
  3 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0248242
     RDKit          3D
alpha-Tocopheryloxyacetic acid
 87 88  0  0  0  0  0  0  0  0999 V2000
   -6.4717   -2.8226    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -1.6053    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.2645    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1335    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1022   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.7164   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    0.3831   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    1.2172   -2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -0.7963   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -1.1201   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206   -1.7046   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -2.9907   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.4681   -3.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -3.7764   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.9717   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.2466   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    1.6481    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.2763    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.8201    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.2512    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.2935    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.5889    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    3.3631    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4989    2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.5469    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.7763    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.7585    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8861    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.5719    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -1.6604   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.3666   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -2.4504   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.5916   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -3.7626   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.2678    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.8766    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9127   -3.7121    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.7262    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6463    2.2993   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742   -1.6952   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866   -0.9720   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -4.7086   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.8867   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0556    1.9355   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4994    1.4995    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7584    2.9208    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    1.8034    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1539    0.6914    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9994    3.2087    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.7645    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.8219    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    4.2718    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    3.5459    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4895    0.5099    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.4844    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.7719    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.6821    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.1096   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    1.8184    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    0.9169    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    0.0521    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.9036    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1822   -3.4633   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3285   -4.5582   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  6 15  1  0
 15 16  1  0
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 19 20  1  0
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 26 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 17 35  1  0
  9  2  1  0
 35  5  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
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 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
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 20 58  1  0
 21 59  1  0
 21 60  1  0
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 32 81  1  0
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 33 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
M  END


  Mrv1652309112103282D          

 35 36  0  0  0  0            999 V2000
    2.4236   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3374   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -5.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -4.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6906    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9774    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5498    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 15  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
  3 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248242

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)

> <INCHI_KEY>
LCFWOFKPFDWYLR-UHFFFAOYSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.753

> <EXACT_MASS>
488.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.43571560887259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}acetic acid

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
10.131594624333335

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6807346186789287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.561571167209781

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
145.941

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248242
     RDKit          3D
alpha-Tocopheryloxyacetic acid
 87 88  0  0  0  0  0  0  0  0999 V2000
   -6.4717   -2.8226    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -1.6053    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.2645    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1335    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1022   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.7164   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    0.3831   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    1.2172   -2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -0.7963   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -1.1201   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206   -1.7046   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -2.9907   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.4681   -3.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -3.7764   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.9717   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.2466   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    1.6481    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.2763    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.8201    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.2512    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.2935    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.5889    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    3.3631    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4989    2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.5469    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.7763    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.7585    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8861    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.5719    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -1.6604   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.3666   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -2.4504   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.5916   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -3.7626   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.2678    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.8766    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908   -2.6924    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -3.7121    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.7262    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -2.1652    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -3.1744    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    1.0822   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100    0.9295   -3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    2.2993   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742   -1.6952   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866   -0.9720   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -4.7086   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.8867   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.8354   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9355   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    3.3611   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.4995    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    3.1543    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.6577    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    1.3316   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    2.9208    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    1.8034    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.1853    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.6914    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.6288    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    3.2087    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.7645    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.8219    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    4.2718    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    3.5459    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.2429    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    0.5099    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.4844    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.7719    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.6821    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.1096   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    1.8184    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    0.9169    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    0.0521    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.9036    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.4952   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -1.8649    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -2.5859   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.4229   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.2584   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509   -2.1176   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -3.4633   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -1.6702   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -2.7659   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -3.8580   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -4.0392   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -4.5582   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  6 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
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 17 35  1  0
  9  2  1  0
 35  5  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 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
 21 60  1  0
 22 61  1  0
 23 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
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.524  -3.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.985  -3.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.262  -2.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.723  -2.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.093  -3.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.630  -4.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.169  -5.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.892  -6.403   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186  -6.296   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.537  -7.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.279  -8.962   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.444 -10.321   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.818  -8.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.632  -3.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.816   0.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.355   0.288   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.078  -1.072   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.463   1.824   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.689   1.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.022   0.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.356   1.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.690   0.288   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.690  -1.252   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.024   1.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.357   0.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.691   1.058   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.025   0.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.025  -1.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.358   1.058   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.692   0.288   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.026   1.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.359   0.288   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.693   1.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.359  -1.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17    3                                                       
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0248242
HETATM    1  C1  UNL     1      -6.472  -2.823   0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.927  -1.605   0.033  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.617  -1.265   0.411  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.833  -2.134   1.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.058  -0.102  -0.085  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.767   0.716  -0.939  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.027   0.383  -1.301  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.866   1.217  -2.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.636  -0.796  -0.818  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.906  -1.120  -1.201  1.00  0.00           O  
HETATM   11  C10 UNL     1      -8.321  -1.705  -2.373  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.835  -2.991  -2.804  1.00  0.00           C  
HETATM   13  O2  UNL     1      -8.334  -3.468  -3.894  1.00  0.00           O  
HETATM   14  O3  UNL     1      -6.904  -3.776  -2.204  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.186   1.972  -1.484  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.794   2.247  -1.019  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.458   1.648   0.309  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.247   2.276   1.412  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.944   1.820   0.513  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.516   1.251   1.814  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.935   1.294   2.105  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.641   2.589   2.163  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.658   3.363   0.897  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.975   2.499   2.849  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.947   1.547   2.251  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.362   1.776   0.848  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.412   0.758   0.370  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.590   0.886   1.263  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.774  -0.572   0.273  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.717  -1.660  -0.197  1.00  0.00           C  
HETATM   31  C28 UNL     1       6.277  -1.367  -1.562  1.00  0.00           C  
HETATM   32  C29 UNL     1       7.205  -2.450  -2.014  1.00  0.00           C  
HETATM   33  C30 UNL     1       8.367  -2.592  -1.051  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.532  -3.763  -2.271  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.749   0.268   0.274  1.00  0.00           O  
HETATM   36  H1  UNL     1      -7.556  -2.877   0.430  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.391  -2.692   1.767  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.913  -3.712   0.354  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.819  -1.726   2.370  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.782  -2.165   0.935  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.193  -3.174   1.294  1.00  0.00           H  
HETATM   42  H7  UNL     1      -7.948   1.082  -2.006  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.710   0.929  -3.285  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.646   2.299  -2.088  1.00  0.00           H  
HETATM   45  H10 UNL     1      -9.474  -1.695  -2.318  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.187  -0.972  -3.261  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.016  -4.709  -1.875  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.161   1.887  -2.607  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.821   2.835  -1.252  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.056   1.936  -1.785  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.652   3.361  -0.916  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.499   1.500   2.157  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.745   3.154   1.867  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.222   2.658   0.996  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.424   1.332  -0.316  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.758   2.921   0.440  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.024   1.803   2.674  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.863   0.185   1.925  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.154   0.691   3.051  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.432   0.629   1.307  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.999   3.209   2.931  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.457   2.765   0.015  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.678   3.822   0.725  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.015   4.272   1.017  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.382   3.546   2.906  1.00  0.00           H  
HETATM   66  H31 UNL     1       2.746   2.243   3.921  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.490   0.510   2.328  1.00  0.00           H  
HETATM   68  H33 UNL     1       4.810   1.484   2.960  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.829   2.772   0.758  1.00  0.00           H  
HETATM   70  H35 UNL     1       3.475   1.682   0.162  1.00  0.00           H  
HETATM   71  H36 UNL     1       5.652   1.110  -0.675  1.00  0.00           H  
HETATM   72  H37 UNL     1       6.605   1.818   1.864  1.00  0.00           H  
HETATM   73  H38 UNL     1       7.510   0.917   0.632  1.00  0.00           H  
HETATM   74  H39 UNL     1       6.729   0.052   1.970  1.00  0.00           H  
HETATM   75  H40 UNL     1       4.222  -0.904   1.170  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.987  -0.495  -0.534  1.00  0.00           H  
HETATM   77  H42 UNL     1       6.537  -1.865   0.486  1.00  0.00           H  
HETATM   78  H43 UNL     1       5.096  -2.586  -0.288  1.00  0.00           H  
HETATM   79  H44 UNL     1       6.822  -0.423  -1.527  1.00  0.00           H  
HETATM   80  H45 UNL     1       5.469  -1.258  -2.326  1.00  0.00           H  
HETATM   81  H46 UNL     1       7.651  -2.118  -2.983  1.00  0.00           H  
HETATM   82  H47 UNL     1       8.182  -3.463  -0.380  1.00  0.00           H  
HETATM   83  H48 UNL     1       8.404  -1.670  -0.438  1.00  0.00           H  
HETATM   84  H49 UNL     1       9.298  -2.766  -1.588  1.00  0.00           H  
HETATM   85  H50 UNL     1       6.140  -3.858  -3.305  1.00  0.00           H  
HETATM   86  H51 UNL     1       5.760  -4.039  -1.555  1.00  0.00           H  
HETATM   87  H52 UNL     1       7.329  -4.558  -2.194  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   39   40   41
CONECT    5    6    6   35
CONECT    6    7   15
CONECT    7    8    9    9
CONECT    8   42   43   44
CONECT    9   10
CONECT   10   11
CONECT   11   12   45   46
CONECT   12   13   13   14
CONECT   14   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   19   35
CONECT   18   52   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29   71
CONECT   28   72   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34   81
CONECT   33   82   83   84
CONECT   34   85   86   87
END

HMDB0248242
     RDKit          3D
alpha-Tocopheryloxyacetic acid
 87 88  0  0  0  0  0  0  0  0999 V2000
   -6.4717   -2.8226    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -1.6053    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.2645    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1335    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1022   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.7164   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    0.3831   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    1.2172   -2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -0.7963   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -1.1201   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206   -1.7046   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -2.9907   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -3.4681   -3.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -3.7764   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.9717   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.2466   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    1.6481    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.2763    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.8201    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.2512    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.2935    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.5889    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    3.3631    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4989    2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.5469    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.7763    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.7585    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.8861    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.5719    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -1.6604   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.3666   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -2.4504   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.5916   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -3.7626   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.2678    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555   -2.8766    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908   -2.6924    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -3.7121    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.7262    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -2.1652    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -3.1744    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    1.0822   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100    0.9295   -3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    2.2993   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742   -1.6952   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866   -0.9720   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160   -4.7086   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.8867   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.8354   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9355   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    3.3611   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.4995    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    3.1543    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.6577    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    1.3316   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    2.9208    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    1.8034    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.1853    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.6914    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.6288    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    3.2087    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.7645    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.8219    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    4.2718    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    3.5459    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.2429    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    0.5099    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.4844    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.7719    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.6821    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.1096   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    1.8184    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    0.9169    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    0.0521    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.9036    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.4952   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -1.8649    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -2.5859   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.4229   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.2584   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509   -2.1176   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -3.4633   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -1.6702   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -2.7659   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -3.8580   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -4.0392   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -4.5582   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  6 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
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 17 35  1  0
  9  2  1  0
 35  5  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Tocopheryloxyacetate	Generator
a-Tocopheryloxyacetic acid	Generator
alpha-Tocopheryloxyacetate	Generator
Α-tocopheryloxyacetate	Generator
Α-tocopheryloxyacetic acid	Generator

Chemical Formula

C₃₁H₅₂O₄

Average Molecular Weight

488.753

Monoisotopic Molecular Weight

488.386560154

IUPAC Name

2-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}acetic acid

Traditional Name

{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.97	ALOGPS
logP	10.13	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	145.94 m³·mol⁻¹	ChemAxon
Polarizability	61.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.049	30932474
DeepCCS	[M-H]-	221.789	30932474
DeepCCS	[M-2H]-	257.344	30932474
DeepCCS	[M+Na]+	233.59	30932474
AllCCS	[M+H]+	228.1	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	229.5	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	230.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Tocopheryloxyacetic acid	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1	4243.6	Standard polar	33892256
alpha-Tocopheryloxyacetic acid	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1	3388.0	Standard non polar	33892256
alpha-Tocopheryloxyacetic acid	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1	3490.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopheryloxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9623400000-ad5cd26fcc65cc3a5f39	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopheryloxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopheryloxyacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Tocopheryloxyacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 10V, Positive-QTOF	splash10-000i-0002900000-83ff9e013f9570fb859b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 20V, Positive-QTOF	splash10-004r-9206500000-27547fa11d1827b5970a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 40V, Positive-QTOF	splash10-0pdm-9141100000-63117b2d43f9e6f53ade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 10V, Negative-QTOF	splash10-000i-0000900000-5ab1f17f8127f977e11a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 20V, Negative-QTOF	splash10-000i-3010900000-9c1dec21d9619c151955	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Tocopheryloxyacetic acid 40V, Negative-QTOF	splash10-0gdi-9376800000-6fd78cc2a3f495d9c1a7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8382061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10206564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for alpha-Tocopheryloxyacetic acid (HMDB0248242)

MOL for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

3D MOL for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

3D SDF for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

3D-SDF for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

PDB for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

3D PDB for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

SMILES for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

INCHI for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

Structure for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

3D Structure for HMDB0248242 (alpha-Tocopheryloxyacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra