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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:44:49 UTC

Update Date

2021-09-24 10:44:49 UTC

HMDB ID

HMDB0304563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nepsilon-trimethyllysine

Description

17353-03-6, also known as K 7-neo, belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 17353-03-6.

Structure

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


  Mrv1652308141918262D          

 42 46  0  0  1  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  1  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 33 19  2  0  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 36 22  1  0  0  0  0
 23 37  1  6  0  0  0
  9 38  1  0  0  0  0
 26 38  1  0  0  0  0
 39 12  1  0  0  0  0
 27 39  1  1  0  0  0
 40 14  1  0  0  0  0
 40 24  1  0  0  0  0
 15 41  1  0  0  0  0
 27 41  1  0  0  0  0
 25 42  1  6  0  0  0
 26 42  1  1  0  0  0
M  END

HMDB0304563
     RDKit          3D
Nepsilon-trimethyllysine
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.0147   -3.4504   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7933   -1.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7918   -1.3997   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9156   -0.8960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7983    0.3854   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.4980    0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7364    1.1764    1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    0.5244    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.1495    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    2.4759    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    3.0856    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.4245    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.2925    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.7803    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    4.0033    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    1.9227   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    2.4933   -0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.5927   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -0.3691   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -0.0758   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -1.0730   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -2.3629   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403   -3.3764   -2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -2.6868   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.6887   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.1657   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    0.9323    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    0.4044    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    1.2477    2.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    2.0772    3.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4039    1.5941    4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.4273    4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    2.3627    2.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5334    3.5499    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    1.2556    1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1230    0.3659    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.0509   -1.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2706   -0.6192   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.4972   -2.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0893   -3.1451   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -3.1617   -2.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6539   -2.8271   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.7794    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -4.4467   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -3.6060   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -3.1489   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.5709   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.5319    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    2.2418    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1013    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    5.0860    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    3.4688   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    0.9083   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721   -0.8284   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -3.9361   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -3.7112   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -1.9301   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.6781    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    3.0642    3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.7853    5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.5313    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    3.3114    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.6074    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    3.3654    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.7217    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    0.8116    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.4398   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444   -1.3536   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -2.4808   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -3.5599   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -4.2705   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -3.4265   -4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 13 14  1  0
 14 15  2  0
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 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
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 18 26  1  0
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 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  6 48  1  1
  7 49  1  6
 10 50  1  0
 12 51  1  0
 17 52  1  0
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 21 54  1  0
 23 55  1  0
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 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END


  Mrv1652308141918262D          

 42 46  0  0  1  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  1  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 33 19  2  0  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 36 22  1  0  0  0  0
 23 37  1  6  0  0  0
  9 38  1  0  0  0  0
 26 38  1  0  0  0  0
 39 12  1  0  0  0  0
 27 39  1  1  0  0  0
 40 14  1  0  0  0  0
 40 24  1  0  0  0  0
 15 41  1  0  0  0  0
 27 41  1  0  0  0  0
 25 42  1  6  0  0  0
 26 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304563

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1

> <INCHI_KEY>
ZEJXENDZTYVXDP-CSJHBIPPSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.608302686106725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.5321289866666661

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.474662210943963

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.08137157999856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
137.89529999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304563
     RDKit          3D
Nepsilon-trimethyllysine
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.0147   -3.4504   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7933   -1.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7918   -1.3997   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9156   -0.8960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7983    0.3854   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.4980    0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7364    1.1764    1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    0.5244    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.1495    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    2.4759    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    3.0856    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.4245    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.2925    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.7803    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    4.0033    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    1.9227   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    2.4933   -0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.5927   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -0.3691   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -0.0758   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -1.0730   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -2.3629   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403   -3.3764   -2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -2.6868   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.6887   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.1657   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    0.9323    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    0.4044    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    1.2477    2.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    2.0772    3.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4039    1.5941    4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.4273    4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    2.3627    2.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5334    3.5499    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    1.2556    1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1230    0.3659    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.0509   -1.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2706   -0.6192   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.4972   -2.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0893   -3.1451   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -3.1617   -2.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6539   -2.8271   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.7794    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -4.4467   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -3.6060   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -3.1489   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.5709   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.5319    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    2.2418    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1013    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    5.0860    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    3.4688   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    0.9083   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721   -0.8284   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -3.9361   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -3.7112   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -1.9301   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.6781    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    3.0642    3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.7853    5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.5313    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    3.3114    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.6074    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    3.3654    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.7217    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    0.8116    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.4398   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444   -1.3536   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -2.4808   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -3.5599   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -4.2705   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -3.4265   -4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  6 48  1  1
  7 49  1  6
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   14                                                       
CONECT    8   15   28                                                       
CONECT    9    1   17   38                                                  
CONECT   10    2    3   24                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   39                                                  
CONECT   13    6   16   30                                                  
CONECT   14    7   16   40                                                  
CONECT   15    8   18   41                                                  
CONECT   16   13   14   19                                                  
CONECT   17    9   20   31                                                  
CONECT   18   15   21   32                                                  
CONECT   19   16   22   33                                                  
CONECT   20   17   23   34                                                  
CONECT   21   18   25   35                                                  
CONECT   22   19   24   36                                                  
CONECT   23   20   26   37                                                  
CONECT   24   10   22   40                                                  
CONECT   25   21   27   42                                                  
CONECT   26   23   38   42                                                  
CONECT   27   25   39   41                                                  
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38    9   26                                                       
CONECT   39   12   27                                                       
CONECT   40   14   24                                                       
CONECT   41   15   27                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304563
HETATM    1  C1  UNL     1      -2.015  -3.450  -0.283  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.883  -2.793  -1.639  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.792  -1.400  -1.511  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.956  -0.916  -0.896  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.798   0.385  -0.516  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.925   0.498   0.864  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.736   1.176   1.433  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.554   0.524   1.069  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.656   1.150   0.834  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.842   2.476   1.032  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.095   3.086   0.779  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.211   4.425   1.002  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.125   2.293   0.328  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.376   2.780   0.050  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.616   4.003   0.215  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.378   1.923  -0.411  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.623   2.493  -0.673  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.170   0.593  -0.601  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.158  -0.369  -1.076  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.470  -0.076  -1.344  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.354  -1.073  -1.808  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.917  -2.363  -2.003  1.00  0.00           C  
HETATM   23  O7  UNL     1       8.740  -3.376  -2.453  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.593  -2.687  -1.740  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.793  -1.689  -1.297  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.938   0.166  -0.317  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.975   0.932   0.114  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.709   0.404   0.384  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.798   1.248   2.838  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.846   2.077   3.231  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.404   1.594   4.538  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.468   2.427   4.941  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.862   2.363   2.184  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.533   3.550   1.512  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.194   1.256   1.246  1.00  0.00           C  
HETATM   36  O12 UNL     1      -5.123   0.366   1.730  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.134  -1.051  -1.839  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.271  -0.619  -1.187  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.326  -2.497  -2.247  1.00  0.00           C  
HETATM   40  O14 UNL     1      -5.089  -3.145  -1.275  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.022  -3.162  -2.542  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.654  -2.827  -3.858  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.564  -2.779   0.460  1.00  0.00           H  
HETATM   44  H2  UNL     1      -1.574  -4.447  -0.339  1.00  0.00           H  
HETATM   45  H3  UNL     1      -3.094  -3.606  -0.012  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.948  -3.149  -2.099  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.181  -1.571  -0.007  1.00  0.00           H  
HETATM   48  H6  UNL     1      -3.027  -0.532   1.288  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.647   2.242   1.102  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.054   3.101   1.390  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.909   5.086   0.922  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.766   3.469  -0.479  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.845   0.908  -1.200  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.372  -0.828  -2.004  1.00  0.00           H  
HETATM   55  H13 UNL     1       9.251  -3.936  -1.753  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.257  -3.711  -1.898  1.00  0.00           H  
HETATM   57  H15 UNL     1       4.738  -1.930  -1.083  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.610  -0.678   0.206  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.341   3.064   3.472  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.610   1.785   5.313  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.662   0.531   4.542  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.155   3.311   5.183  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.819   2.607   2.743  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.704   3.365   0.537  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.570   1.722   0.300  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.646   0.812   2.445  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.963  -0.440  -2.758  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.544  -1.354  -0.554  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.927  -2.481  -3.184  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.915  -3.560  -1.654  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.144  -4.271  -2.474  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.122  -3.427  -4.507  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   35   48
CONECT    7    8   29   49
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   52
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   24
CONECT   23   55
CONECT   24   25   25   56
CONECT   25   57
CONECT   26   27
CONECT   27   28   28
CONECT   28   58
CONECT   29   30
CONECT   30   31   33   59
CONECT   31   32   60   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0304563
     RDKit          3D
Nepsilon-trimethyllysine
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.0147   -3.4504   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7933   -1.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7918   -1.3997   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9156   -0.8960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7983    0.3854   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.4980    0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7364    1.1764    1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    0.5244    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.1495    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    2.4759    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    3.0856    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.4245    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.2925    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.7803    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    4.0033    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    1.9227   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    2.4933   -0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.5927   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -0.3691   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -0.0758   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -1.0730   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -2.3629   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403   -3.3764   -2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -2.6868   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.6887   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.1657   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    0.9323    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    0.4044    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    1.2477    2.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    2.0772    3.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4039    1.5941    4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.4273    4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    2.3627    2.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5334    3.5499    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    1.2556    1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1230    0.3659    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.0509   -1.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2706   -0.6192   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.4972   -2.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0893   -3.1451   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -3.1617   -2.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6539   -2.8271   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.7794    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -4.4467   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -3.6060   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -3.1489   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.5709   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.5319    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    2.2418    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1013    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    5.0860    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    3.4688   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    0.9083   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721   -0.8284   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -3.9361   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -3.7112   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -1.9301   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.6781    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    3.0642    3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.7853    5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.5313    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    3.3114    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.6074    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    3.3654    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.7217    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    0.8116    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.4398   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444   -1.3536   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -2.4808   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -3.5599   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -4.2705   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -3.4265   -4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  6 48  1  1
  7 49  1  6
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
K 7-Neo	MeSH
Kaempferol 7-neohesperidoside	MeSH
Kaempferol 7-neohesperidoside, (ALPHA-L-manno,D-gluco)-isomer	MeSH
Kaempferol 7-neohesperidoside, (L-manno,D-gluco)-isomer	MeSH

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1

InChI Key

ZEJXENDZTYVXDP-CSJHBIPPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-0.19	ALOGPS
logP	-0.53	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.9 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	5	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]+	230.132	32859911
AllCCS	[M+H-H2O]+	228.845	32859911
AllCCS	[M+Na]+	231.616	32859911
AllCCS	[M+NH4]+	231.29	32859911
AllCCS	[M-H]-	224.73	32859911
AllCCS	[M+Na-2H]-	226.827	32859911
AllCCS	[M+HCOO]-	229.27	32859911
DeepCCS	[M+H]+	228.011	30932474
DeepCCS	[M-H]-	226.014	30932474
DeepCCS	[M-2H]-	259.823	30932474
DeepCCS	[M+Na]+	234.078	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1645 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2147.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.3 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	409.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	489.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	410.8 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	1349.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	339.1 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	168.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 10V, Positive-QTOF	splash10-000j-0190640000-750a361151489d6e773e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 20V, Positive-QTOF	splash10-000i-0190200000-04d5b19e41ccfc222b1e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 40V, Positive-QTOF	splash10-052r-1690100000-ab5643eef41ccc54dbbc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 10V, Negative-QTOF	splash10-002v-3582790000-00ad60f01f80c004362b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 20V, Negative-QTOF	splash10-000j-2791420000-9aea9b96e4c9608c4845	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 40V, Negative-QTOF	splash10-000i-6590000000-1a3ffdc97e88b2445c3b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 20V, Positive-QTOF	splash10-0002-0000090000-037702bf09f4b4700414	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 40V, Positive-QTOF	splash10-03xs-2000940000-e547822e40a557894008	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 10V, Negative-QTOF	splash10-0006-0000090000-27b04af33dcc6ac8377c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 20V, Negative-QTOF	splash10-0006-0000590000-ec66ba86d3b734d1172e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nepsilon-trimethyllysine 40V, Negative-QTOF	splash10-00kf-3300950000-963dadb2692a0b4417e4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093502

KNApSAcK ID

C00005197

Chemspider ID

4588328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5483905

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

Not Available

Showing metabocard for Nepsilon-trimethyllysine (HMDB0304563)

MOL for HMDB0304563 (Nepsilon-trimethyllysine)

3D MOL for HMDB0304563 (Nepsilon-trimethyllysine)

3D SDF for HMDB0304563 (Nepsilon-trimethyllysine)

3D-SDF for HMDB0304563 (Nepsilon-trimethyllysine)

PDB for HMDB0304563 (Nepsilon-trimethyllysine)

3D PDB for HMDB0304563 (Nepsilon-trimethyllysine)

SMILES for HMDB0304563 (Nepsilon-trimethyllysine)

INCHI for HMDB0304563 (Nepsilon-trimethyllysine)

Structure for HMDB0304563 (Nepsilon-trimethyllysine)

3D Structure for HMDB0304563 (Nepsilon-trimethyllysine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra