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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:47:47 UTC

Update Date

2021-09-26 23:17:40 UTC

HMDB ID

HMDB0259853

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitamin E Nicotinate

Description

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate 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 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitamin e nicotinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitamin E Nicotinate 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


  Mrv1533004251505092D          

 39 41  0  0  0  0            999 V2000
    7.3004   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1879   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2504   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6629   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0701   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2134   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9886   -4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206   -3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   -5.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5391   -4.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3959   -4.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144   -5.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463   -4.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7216   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8648   -5.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329   -6.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   -6.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999   -5.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6431   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0927   -6.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5814   -4.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8061   -4.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
M  END

HMDB0259853
     RDKit          3D
Vitamin E Nicotinate
 92 94  0  0  0  0  0  0  0  0999 V2000
   -4.1212    1.9803    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.8562    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.1045    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0058    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1681    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2461   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -0.2845   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.4282   -2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    0.7809   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7301   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    1.5761   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255    0.5541    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    2.5163   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    2.2990   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523    3.1966   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6796    4.3049   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    4.5213   -2.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    3.6289   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.3829   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -3.6397   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -3.5255    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7501   -4.4222    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -4.3674    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -3.0258    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.5547    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.4773    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.1797    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.6538    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.6954    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.3566    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    1.5851   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.4852    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    1.0943   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    2.4136    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580    2.9422   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    3.1377   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274    4.2728    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.1769    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1545    0.2594    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.8391    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.9318    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    0.4263   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.5082   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -1.3595   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994    1.4100   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0513    3.0211   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4358    5.0260   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    3.7565   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -2.0327   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -2.5963   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5642   -5.1873    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4179   -2.2564    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.1525    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.5184    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.5040    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -4.4954    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -3.0755    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.4970    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -1.2474    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -0.5918   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.3907    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.6420    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.3205    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    2.3356    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.9085   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2900    0.6561   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.2701    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.4948   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2021   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    0.4181   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    3.1438    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    2.2412    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594    2.1973   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    2.2094   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091    3.6693   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    3.8189   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    4.0638    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507    4.7467   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    4.9322    0.2163 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
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 11 12  2  0
 11 13  1  0
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  6 19  1  0
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  9  2  1  0
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 39  5  1  0
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 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END


  Mrv1533004251505092D          

 39 41  0  0  0  0            999 V2000
    7.3004   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1879   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2504   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6629   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0701   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2134   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9886   -4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206   -3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   -5.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5391   -4.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3959   -4.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144   -5.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463   -4.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7216   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8648   -5.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329   -6.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   -6.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999   -5.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6431   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0927   -6.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5814   -4.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8061   -4.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259853

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3

> <INCHI_KEY>
MSCCTZZBYHQMQJ-UHFFFAOYSA-N

> <FORMULA>
C35H53NO3

> <MOLECULAR_WEIGHT>
535.813

> <EXACT_MASS>
535.402544571

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.1371493217267

> <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 pyridine-3-carboxylate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
11.255045567333335

> <ALOGPS_LOGS>
-8.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2112316077709435

> <JCHEM_POLAR_SURFACE_AREA>
48.42

> <JCHEM_REFRACTIVITY>
163.03919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl nicotinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259853
     RDKit          3D
Vitamin E Nicotinate
 92 94  0  0  0  0  0  0  0  0999 V2000
   -4.1212    1.9803    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.8562    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.1045    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0058    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1681    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2461   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -0.2845   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.4282   -2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    0.7809   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7301   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    1.5761   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255    0.5541    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    2.5163   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    2.2990   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523    3.1966   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6796    4.3049   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    4.5213   -2.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    3.6289   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.3829   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -3.6397   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -3.5255    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -4.0034    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -4.4222    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -4.3674    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -3.0258    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.5547    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.4773    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.1797    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.6538    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.6954    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.3566    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    1.5851   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.4852    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    1.0943   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    2.4136    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580    2.9422   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    3.1377   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274    4.2728    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.1769    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2062    2.6021    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.2594    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.8391    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.9318    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    0.4263   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.5082   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -1.3595   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994    1.4100   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0513    3.0211   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4358    5.0260   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    3.7565   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -2.0327   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -2.5963   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -4.3498   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -4.1671   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -5.0470    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -3.3919    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -3.8818    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -5.4933    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -4.1911   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -5.1873    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -4.6546    2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.2564    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.1525    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.5184    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.5040    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -4.4954    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -3.0755    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.4970    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -1.2474    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -0.5918   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.3907    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.6420    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.3205    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    2.3356    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.9085   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    2.3933   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    0.6561   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.2701    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.4948   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2021   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    0.4181   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    3.1438    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    2.2412    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594    2.1973   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    2.2094   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091    3.6693   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    3.8189   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    4.0638    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507    4.7467   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    4.9322    0.2163 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 21 39  1  0
  9  2  1  0
 18 13  1  0
 39  5  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 14 49  1  0
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 18 52  1  0
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 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.627  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.397  -4.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.937  -4.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.627  -5.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.397  -6.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.627  -8.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.397  -9.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.627 -10.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.937  -9.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.707  -8.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.247  -8.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.017  -6.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.247  -5.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.557  -6.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.327  -5.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.867  -5.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.637  -6.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.190  -7.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.817  -5.705   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.264  -6.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.532  -7.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.979  -8.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.158  -7.286   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.246  -9.792   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      29.693 -10.319   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.873  -9.329   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.606  -7.812   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      32.320  -9.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.500  -8.866   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.947  -9.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.214 -10.909   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      34.035 -11.899   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      32.588 -11.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.066 -10.782   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.334 -12.299   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.619 -10.255   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.440 -11.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.352  -8.739   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.905  -8.212   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   39                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   21   39                                                  
CONECT   39   38   17                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0259853
HETATM    1  C1  UNL     1      -4.121   1.980   1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.821   0.856   0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.896  -0.105   0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.208  -0.006   2.305  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.583  -1.168   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.222  -1.246  -1.047  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.157  -0.284  -1.453  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.819  -0.428  -2.788  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.463   0.781  -0.632  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.391   1.730  -1.043  1.00  0.00           O  
HETATM   11  C10 UNL     1      -6.736   1.576  -0.683  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.025   0.554   0.012  1.00  0.00           O  
HETATM   13  C11 UNL     1      -7.756   2.516  -1.067  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.057   2.299  -0.677  1.00  0.00           C  
HETATM   15  C13 UNL     1     -10.052   3.197  -1.036  1.00  0.00           C  
HETATM   16  C14 UNL     1      -9.680   4.305  -1.795  1.00  0.00           C  
HETATM   17  N1  UNL     1      -8.407   4.521  -2.181  1.00  0.00           N  
HETATM   18  C15 UNL     1      -7.445   3.629  -1.818  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.883  -2.383  -1.930  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.494  -3.640  -1.274  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.926  -3.526   0.131  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.026  -4.003   1.077  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.750  -4.422   0.302  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.177  -4.367   1.675  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.340  -3.026   2.033  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.409  -2.555   1.102  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.590  -3.477   1.102  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.887  -1.180   1.543  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.996  -0.654   0.629  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.387   0.695   1.165  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.481   1.357   0.395  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.087   1.585  -1.063  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.704   0.485   0.413  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.864   1.094  -0.336  1.00  0.00           C  
HETATM   35  C32 UNL     1       7.277   2.414   0.260  1.00  0.00           C  
HETATM   36  C33 UNL     1       8.458   2.942  -0.547  1.00  0.00           C  
HETATM   37  C34 UNL     1       8.079   3.138  -1.990  1.00  0.00           C  
HETATM   38  C35 UNL     1       8.927   4.273   0.046  1.00  0.00           C  
HETATM   39  O3  UNL     1      -1.680  -2.177   0.465  1.00  0.00           O  
HETATM   40  H1  UNL     1      -4.878   2.657   1.044  1.00  0.00           H  
HETATM   41  H2  UNL     1      -4.490   1.569   2.456  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.206   2.602   1.620  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.154   0.259   2.143  1.00  0.00           H  
HETATM   44  H5  UNL     1      -2.641   0.839   2.901  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.317  -0.932   2.890  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.481   0.426  -2.947  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.088  -0.508  -3.606  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.445  -1.359  -2.703  1.00  0.00           H  
HETATM   49  H10 UNL     1      -9.299   1.410  -0.078  1.00  0.00           H  
HETATM   50  H11 UNL     1     -11.051   3.021  -0.731  1.00  0.00           H  
HETATM   51  H12 UNL     1     -10.436   5.026  -2.092  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.406   3.756  -2.103  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.993  -2.033  -2.538  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.703  -2.596  -2.656  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.371  -4.350  -1.287  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.717  -4.167  -1.893  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.828  -5.047   1.316  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.018  -3.392   2.011  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.029  -3.882   0.575  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.056  -5.493   0.050  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.017  -4.191  -0.489  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.564  -5.187   1.820  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.012  -4.655   2.410  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.418  -2.256   2.268  1.00  0.00           H  
HETATM   65  H26 UNL     1       0.872  -3.152   3.043  1.00  0.00           H  
HETATM   66  H27 UNL     1       1.008  -2.518   0.074  1.00  0.00           H  
HETATM   67  H28 UNL     1       3.097  -3.504   0.102  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.368  -4.495   1.451  1.00  0.00           H  
HETATM   69  H30 UNL     1       3.337  -3.075   1.846  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.035  -0.497   1.540  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.314  -1.247   2.564  1.00  0.00           H  
HETATM   72  H33 UNL     1       2.637  -0.592  -0.401  1.00  0.00           H  
HETATM   73  H34 UNL     1       3.827  -1.391   0.699  1.00  0.00           H  
HETATM   74  H35 UNL     1       3.724   0.642   2.228  1.00  0.00           H  
HETATM   75  H36 UNL     1       2.455   1.321   1.192  1.00  0.00           H  
HETATM   76  H37 UNL     1       4.711   2.336   0.866  1.00  0.00           H  
HETATM   77  H38 UNL     1       3.033   1.909  -1.146  1.00  0.00           H  
HETATM   78  H39 UNL     1       4.769   2.393  -1.431  1.00  0.00           H  
HETATM   79  H40 UNL     1       4.290   0.656  -1.614  1.00  0.00           H  
HETATM   80  H41 UNL     1       6.007   0.270   1.445  1.00  0.00           H  
HETATM   81  H42 UNL     1       5.461  -0.495  -0.082  1.00  0.00           H  
HETATM   82  H43 UNL     1       6.605   1.202  -1.418  1.00  0.00           H  
HETATM   83  H44 UNL     1       7.730   0.418  -0.282  1.00  0.00           H  
HETATM   84  H45 UNL     1       6.446   3.144   0.222  1.00  0.00           H  
HETATM   85  H46 UNL     1       7.585   2.241   1.296  1.00  0.00           H  
HETATM   86  H47 UNL     1       9.259   2.197  -0.505  1.00  0.00           H  
HETATM   87  H48 UNL     1       8.091   2.209  -2.578  1.00  0.00           H  
HETATM   88  H49 UNL     1       7.109   3.669  -2.038  1.00  0.00           H  
HETATM   89  H50 UNL     1       8.846   3.819  -2.459  1.00  0.00           H  
HETATM   90  H51 UNL     1       9.435   4.064   0.996  1.00  0.00           H  
HETATM   91  H52 UNL     1       9.651   4.747  -0.623  1.00  0.00           H  
HETATM   92  H53 UNL     1       8.042   4.932   0.216  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   43   44   45
CONECT    5    6    6   39
CONECT    6    7   19
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   49
CONECT   15   16   16   50
CONECT   16   17   51
CONECT   17   18   18
CONECT   18   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   23   39
CONECT   22   57   58   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   28   66
CONECT   27   67   68   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   33   76
CONECT   32   77   78   79
CONECT   33   34   80   81
CONECT   34   35   82   83
CONECT   35   36   84   85
CONECT   36   37   38   86
CONECT   37   87   88   89
CONECT   38   90   91   92
END

HMDB0259853
     RDKit          3D
Vitamin E Nicotinate
 92 94  0  0  0  0  0  0  0  0999 V2000
   -4.1212    1.9803    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.8562    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.1045    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0058    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1681    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2461   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -0.2845   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.4282   -2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    0.7809   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7301   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    1.5761   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255    0.5541    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    2.5163   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    2.2990   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523    3.1966   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6796    4.3049   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    4.5213   -2.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    3.6289   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.3829   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -3.6397   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -3.5255    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -4.0034    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -4.4222    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -4.3674    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -3.0258    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.5547    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.4773    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.1797    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.6538    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.6954    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.3566    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    1.5851   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.4852    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    1.0943   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    2.4136    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580    2.9422   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    3.1377   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274    4.2728    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.1769    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.6568    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.5691    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    2.6021    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.2594    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.8391    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.9318    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    0.4263   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.5082   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -1.3595   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994    1.4100   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0513    3.0211   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4358    5.0260   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    3.7565   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -2.0327   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -2.5963   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -4.3498   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -4.1671   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -5.0470    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -3.3919    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -3.8818    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -5.4933    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -4.1911   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -5.1873    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -4.6546    2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.2564    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.1525    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.5184    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.5040    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -4.4954    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -3.0755    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.4970    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -1.2474    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -0.5918   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.3907    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.6420    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.3205    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    2.3356    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.9085   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    2.3933   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    0.6561   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.2701    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.4948   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2021   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    0.4181   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    3.1438    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    2.2412    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594    2.1973   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    2.2094   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091    3.6693   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    3.8189   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    4.0638    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507    4.7467   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    4.9322    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₅H₅₃NO₃

Average Molecular Weight

535.813

Monoisotopic Molecular Weight

535.402544571

IUPAC Name

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

Traditional Name

tocopheryl nicotinate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3

InChI Key

MSCCTZZBYHQMQJ-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
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
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)

Source

Exogenous

Exogenous (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	9.13	ALOGPS
logP	11.26	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	3.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.42 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	163.04 m³·mol⁻¹	ChemAxon
Polarizability	66.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	239.359	32859911
AllCCS	[M+H-H2O]+	237.865	32859911
AllCCS	[M+Na]+	241.116	32859911
AllCCS	[M+NH4]+	240.726	32859911
AllCCS	[M-H]-	230.667	32859911
AllCCS	[M+Na-2H]-	234.436	32859911
AllCCS	[M+HCOO]-	238.723	32859911
DeepCCS	[M+H]+	238.092	30932474
DeepCCS	[M-H]-	235.724	30932474
DeepCCS	[M-2H]-	269.084	30932474
DeepCCS	[M+Na]+	245.589	30932474

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.	10.18 minutes	32390414
Predicted by Siyang on May 30, 2022	37.1987 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4328.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1133.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	446.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	591.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	890.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1945.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1678.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3254.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1033.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3481.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1236.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	776.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	836.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1008.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitamin E Nicotinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1	3991.8	Standard polar	33892256
Vitamin E Nicotinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1	3846.9	Standard non polar	33892256
Vitamin E Nicotinate	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1	3807.1	Semi standard non polar	33892256

Spectra

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

5299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5500

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 Vitamin E Nicotinate (HMDB0259853)

MOL for HMDB0259853 (Vitamin E Nicotinate)

3D MOL for HMDB0259853 (Vitamin E Nicotinate)

3D SDF for HMDB0259853 (Vitamin E Nicotinate)

3D-SDF for HMDB0259853 (Vitamin E Nicotinate)

PDB for HMDB0259853 (Vitamin E Nicotinate)

3D PDB for HMDB0259853 (Vitamin E Nicotinate)

SMILES for HMDB0259853 (Vitamin E Nicotinate)

INCHI for HMDB0259853 (Vitamin E Nicotinate)

Structure for HMDB0259853 (Vitamin E Nicotinate)

3D Structure for HMDB0259853 (Vitamin E Nicotinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized