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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:12 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038286

Secondary Accession Numbers

HMDB38286

Metabolite Identification

Common Name

Eujambin

Description

Eujambin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Eujambin has been detected, but not quantified in, fruits. This could make eujambin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eujambin.

Structure

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


  Mrv0541 05061310212D          

 47 51  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  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
    5.7158   -2.4750    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
    3.5724    1.2375    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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   -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  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    0.0000   -2.4750    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    7.8592   -1.2375    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -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
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 19  8  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 25  9  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 24  1  0  0  0  0
 29 12  1  0  0  0  0
 30 28  1  0  0  0  0
 31 10  2  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41 24  1  0  0  0  0
 42 29  2  0  0  0  0
 43  9  1  0  0  0  0
 43 30  1  0  0  0  0
 44 10  1  0  0  0  0
 44 25  1  0  0  0  0
 45 19  1  0  0  0  0
 45 26  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 27  1  0  0  0  0
 47 30  1  0  0  0  0
M  END

HMDB0038286
     RDKit          3D
Eujambin
 73 77  0  0  0  0  0  0  0  0999 V2000
    2.0736   -6.2406   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -5.2257   -2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -5.1118   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.4041   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -3.4472   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -3.6915    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -4.0943   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -2.7646    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.4377    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.2942    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.6843    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.6130    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.5428   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.8868   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    3.8292   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    5.1652   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    3.4325   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    4.3672   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    2.1070   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.7172   -3.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    1.1935   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.0892    1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    0.4383    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    1.0845    3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.3931    4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    1.0616    5.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.9252    4.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.6147    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.9072    4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.8917    2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.4497    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.6381    2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.1412   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.1805   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.7410   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.0605    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.1134   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    2.5035    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    3.7983    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    4.1941    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    4.7675   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    6.0686   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    4.4182   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.4187   -1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.1303   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -2.0201   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.0309   -2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -7.1889   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -5.7842   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -6.4566   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -3.4826   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -4.6441    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -4.5538    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4674   -3.2935   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.8228    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    3.2035    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    5.5667   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    4.0778   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.7324   -3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.1799   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    2.1211    3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795    1.5484    6.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -1.4663    5.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -3.5966    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.5831    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    1.7886    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    3.5358    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    6.3314   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    6.3565   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.8849   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.8637   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.8495   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  6  7  1  0
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 13 14  2  0
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 21 13  1  0
 30 23  1  0
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  1 49  1  0
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  5 51  1  0
  6 52  1  0
  7 53  1  0
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 24 62  1  0
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 29 65  1  0
 33 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
 46 72  1  0
 47 73  1  0
M  END


  Mrv0541 05061310212D          

 47 51  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  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
    5.7158   -2.4750    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
    3.5724    1.2375    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
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    0.7145   -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  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    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
    0.0000   -2.4750    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    7.8592   -1.2375    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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  9  1  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 25  9  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
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 47 27  1  0  0  0  0
 47 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038286

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O17/c1-9-25(44-10(2)31)24(41)28(46-29(42)12-5-17(36)22(39)18(37)6-12)30(43-9)47-27-23(40)20-14(33)7-13(32)8-19(20)45-26(27)11-3-15(34)21(38)16(35)4-11/h3-9,24-25,28,30,32-39,41H,1-2H3

> <INCHI_KEY>
PYGGSPJDJQBCNV-UHFFFAOYSA-N

> <FORMULA>
C30H26O17

> <MOLECULAR_WEIGHT>
658.5172

> <EXACT_MASS>
658.116999406

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.0703164458251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.624238643

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.797350066038194

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.418972125341542

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196081668634776

> <JCHEM_POLAR_SURFACE_AREA>
279.43

> <JCHEM_REFRACTIVITY>
154.62890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038286
     RDKit          3D
Eujambin
 73 77  0  0  0  0  0  0  0  0999 V2000
    2.0736   -6.2406   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 13  1  0
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 46 72  1  0
 47 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11   15                                                       
CONECT    4   11   16                                                       
CONECT    5   12   17                                                       
CONECT    6   12   18                                                       
CONECT    7   13   14                                                       
CONECT    8   13   19                                                       
CONECT    9    1   25   43                                                  
CONECT   10    2   31   44                                                  
CONECT   11    3    4   26                                                  
CONECT   12    5    6   29                                                  
CONECT   13    7    8   32                                                  
CONECT   14    7   20   33                                                  
CONECT   15    3   21   34                                                  
CONECT   16    4   21   35                                                  
CONECT   17    5   22   36                                                  
CONECT   18    6   22   37                                                  
CONECT   19    8   20   45                                                  
CONECT   20   14   19   23                                                  
CONECT   21   15   16   38                                                  
CONECT   22   17   18   39                                                  
CONECT   23   20   27   40                                                  
CONECT   24   25   28   41                                                  
CONECT   25    9   24   44                                                  
CONECT   26   11   27   45                                                  
CONECT   27   23   26   47                                                  
CONECT   28   24   30   46                                                  
CONECT   29   12   42   46                                                  
CONECT   30   28   43   47                                                  
CONECT   31   10                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   29                                                            
CONECT   43    9   30                                                       
CONECT   44   10   25                                                       
CONECT   45   19   26                                                       
CONECT   46   28   29                                                       
CONECT   47   27   30                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0038286
HETATM    1  C1  UNL     1       2.074  -6.241  -3.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.286  -5.226  -2.427  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.415  -5.112  -1.844  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.225  -4.404  -2.080  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.406  -3.447  -1.082  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.448  -3.691   0.034  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.902  -4.094  -0.521  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.403  -2.765   1.032  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.208  -1.438   0.537  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.127  -1.294   0.143  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.049  -0.684   0.995  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.390   0.613   0.846  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.922   1.543  -0.168  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.205   2.887  -0.021  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.868   3.829  -0.962  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.162   5.165  -0.791  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.221   3.432  -2.109  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.862   4.367  -3.092  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.915   2.107  -2.306  1.00  0.00           C  
HETATM   20  O7  UNL     1      -0.260   1.717  -3.468  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.276   1.193  -1.324  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.268   1.089   1.737  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.809   0.438   2.703  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.717   1.085   3.558  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.293   0.393   4.585  1.00  0.00           C  
HETATM   26  O9  UNL     1      -6.190   1.062   5.416  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.976  -0.925   4.767  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.071  -1.615   3.934  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.783  -2.907   4.141  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.502  -0.892   2.903  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.608  -1.450   2.030  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.248  -2.638   2.102  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.296  -1.141  -0.441  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.660   0.181  -0.588  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.834   0.741  -0.143  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.615  -0.060   0.444  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.266   2.113  -0.269  1.00  0.00           C  
HETATM   38  C25 UNL     1       4.507   2.504   0.250  1.00  0.00           C  
HETATM   39  C26 UNL     1       4.965   3.798   0.158  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.194   4.194   0.669  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.200   4.767  -0.462  1.00  0.00           C  
HETATM   42  O15 UNL     1       4.671   6.069  -0.550  1.00  0.00           O  
HETATM   43  C28 UNL     1       2.990   4.418  -0.976  1.00  0.00           C  
HETATM   44  O16 UNL     1       2.228   5.419  -1.602  1.00  0.00           O  
HETATM   45  C29 UNL     1       2.564   3.130  -0.869  1.00  0.00           C  
HETATM   46  C30 UNL     1       1.270  -2.020  -1.650  1.00  0.00           C  
HETATM   47  O17 UNL     1       0.141  -2.031  -2.402  1.00  0.00           O  
HETATM   48  H1  UNL     1       2.616  -7.189  -3.258  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.477  -5.784  -4.435  1.00  0.00           H  
HETATM   50  H3  UNL     1       1.002  -6.457  -3.583  1.00  0.00           H  
HETATM   51  H4  UNL     1       2.459  -3.483  -0.675  1.00  0.00           H  
HETATM   52  H5  UNL     1       0.823  -4.644   0.534  1.00  0.00           H  
HETATM   53  H6  UNL     1      -1.549  -4.554   0.261  1.00  0.00           H  
HETATM   54  H7  UNL     1      -0.716  -4.922  -1.265  1.00  0.00           H  
HETATM   55  H8  UNL     1      -1.467  -3.294  -0.990  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.369  -0.823   1.440  1.00  0.00           H  
HETATM   57  H10 UNL     1      -2.710   3.203   0.875  1.00  0.00           H  
HETATM   58  H11 UNL     1      -2.626   5.567  -0.006  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.393   4.078  -3.921  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.053   0.732  -3.575  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.040   0.180  -1.504  1.00  0.00           H  
HETATM   62  H15 UNL     1      -4.940   2.121   3.383  1.00  0.00           H  
HETATM   63  H16 UNL     1      -5.879   1.548   6.258  1.00  0.00           H  
HETATM   64  H17 UNL     1      -5.431  -1.466   5.576  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.233  -3.597   3.754  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.224  -1.583   0.131  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.160   1.789   0.751  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.804   3.536   1.135  1.00  0.00           H  
HETATM   69  H22 UNL     1       5.570   6.331  -0.168  1.00  0.00           H  
HETATM   70  H23 UNL     1       2.541   6.357  -1.678  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.605   2.885  -1.285  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.209  -1.864  -2.220  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.061  -2.850  -2.876  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   46   51
CONECT    6    7    8   52
CONECT    7   53   54   55
CONECT    8    9
CONECT    9   10   33   56
CONECT   10   11
CONECT   11   12   12   31
CONECT   12   13   22
CONECT   13   14   14   21
CONECT   14   15   57
CONECT   15   16   17   17
CONECT   16   58
CONECT   17   18   19
CONECT   18   59
CONECT   19   20   21   21
CONECT   20   60
CONECT   21   61
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   62
CONECT   25   26   27   27
CONECT   26   63
CONECT   27   28   64
CONECT   28   29   30   30
CONECT   29   65
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   46   66
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   67
CONECT   39   40   41   41
CONECT   40   68
CONECT   41   42   43
CONECT   42   69
CONECT   43   44   45   45
CONECT   44   70
CONECT   45   71
CONECT   46   47   72
CONECT   47   73
END

HMDB0038286
     RDKit          3D
Eujambin
 73 77  0  0  0  0  0  0  0  0999 V2000
    2.0736   -6.2406   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -5.2257   -2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -5.1118   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.4041   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -3.4472   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -3.6915    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -4.0943   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -2.7646    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.4377    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.2942    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.6843    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.6130    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.5428   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.8868   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    3.8292   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    5.1652   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    3.4325   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    4.3672   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    2.1070   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.7172   -3.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    1.1935   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.0892    1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    0.4383    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    1.0845    3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.3931    4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    1.0616    5.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.9252    4.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.6147    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.9072    4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.8917    2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.4497    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.6381    2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.1412   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.1805   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.7410   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.0605    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.1134   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    2.5035    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    3.7983    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    4.1941    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    4.7675   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    6.0686   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    4.4182   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.4187   -1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.1303   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -2.0201   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.0309   -2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -7.1889   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -5.7842   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -6.4566   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -3.4826   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -4.6441    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -4.5538    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -4.9216   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -3.2935   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.8228    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    3.2035    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    5.5667   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    4.0778   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.7324   -3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.1799   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    2.1211    3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795    1.5484    6.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -1.4663    5.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -3.5966    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.5831    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    1.7886    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    3.5358    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    6.3314   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    6.3565   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.8849   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.8637   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.8495   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 33 46  1  0
 46 47  1  0
 46  5  1  0
 31 11  1  0
 45 37  1  0
 21 13  1  0
 30 23  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 33 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
 46 72  1  0
 47 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₇

Average Molecular Weight

658.5172

Monoisotopic Molecular Weight

658.116999406

IUPAC Name

5-(acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

5-(acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C30H26O17/c1-9-25(44-10(2)31)24(41)28(46-29(42)12-5-17(36)22(39)18(37)6-12)30(43-9)47-27-23(40)20-14(33)7-13(32)8-19(20)45-26(27)11-3-15(34)21(38)16(35)4-11/h3-9,24-25,28,30,32-39,41H,1-2H3

InChI Key

PYGGSPJDJQBCNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Galloyl ester
Hexose monosaccharide
Gallic acid or derivatives
Chromone
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Benzoyl
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Pyran
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038286)

Cellular substructure

Membrane (HMDB: HMDB0038286)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038286)

Source

Exogenous

Food

Food (HMDB: HMDB0038286)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038286)

Not Available

Nutrient (HMDB: HMDB0038286)

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
Water Solubility	0.69 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.62	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.63 m³·mol⁻¹	ChemAxon
Polarizability	61.07 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
DeepCCS	[M+H]+	233.701	30932474
DeepCCS	[M-H]-	231.876	30932474
DeepCCS	[M-2H]-	265.118	30932474
DeepCCS	[M+Na]+	239.307	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	239.8	32859911
AllCCS	[M+NH4]+	241.8	32859911
AllCCS	[M+Na]+	242.1	32859911
AllCCS	[M-H]-	240.9	32859911
AllCCS	[M+Na-2H]-	242.9	32859911
AllCCS	[M+HCOO]-	245.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eujambin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O	7943.0	Standard polar	33892256
Eujambin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O	5204.2	Standard non polar	33892256
Eujambin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O	6008.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eujambin,1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5798.7	Semi standard non polar	33892256
Eujambin,1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5749.3	Semi standard non polar	33892256
Eujambin,1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5719.0	Semi standard non polar	33892256
Eujambin,1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5711.4	Semi standard non polar	33892256
Eujambin,1TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5732.2	Semi standard non polar	33892256
Eujambin,1TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5729.1	Semi standard non polar	33892256
Eujambin,1TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5784.1	Semi standard non polar	33892256
Eujambin,2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5577.1	Semi standard non polar	33892256
Eujambin,2TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5531.4	Semi standard non polar	33892256
Eujambin,2TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5614.7	Semi standard non polar	33892256
Eujambin,2TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5542.7	Semi standard non polar	33892256
Eujambin,2TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5500.2	Semi standard non polar	33892256
Eujambin,2TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5520.9	Semi standard non polar	33892256
Eujambin,2TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5503.9	Semi standard non polar	33892256
Eujambin,2TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5569.8	Semi standard non polar	33892256
Eujambin,2TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5483.9	Semi standard non polar	33892256
Eujambin,2TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5500.1	Semi standard non polar	33892256
Eujambin,2TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5547.4	Semi standard non polar	33892256
Eujambin,2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5545.9	Semi standard non polar	33892256
Eujambin,2TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	5561.0	Semi standard non polar	33892256
Eujambin,2TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5509.0	Semi standard non polar	33892256
Eujambin,2TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5576.6	Semi standard non polar	33892256
Eujambin,2TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	5563.0	Semi standard non polar	33892256
Eujambin,2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5594.6	Semi standard non polar	33892256
Eujambin,2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5580.4	Semi standard non polar	33892256
Eujambin,2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5561.6	Semi standard non polar	33892256
Eujambin,2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5659.9	Semi standard non polar	33892256
Eujambin,2TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5541.6	Semi standard non polar	33892256
Eujambin,2TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5515.5	Semi standard non polar	33892256
Eujambin,2TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5546.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5446.8	Semi standard non polar	33892256
Eujambin,3TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5456.6	Semi standard non polar	33892256
Eujambin,3TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5437.8	Semi standard non polar	33892256
Eujambin,3TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5416.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5509.0	Semi standard non polar	33892256
Eujambin,3TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	5455.4	Semi standard non polar	33892256
Eujambin,3TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5431.9	Semi standard non polar	33892256
Eujambin,3TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5476.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	5467.9	Semi standard non polar	33892256
Eujambin,3TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5408.0	Semi standard non polar	33892256
Eujambin,3TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5386.5	Semi standard non polar	33892256
Eujambin,3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5424.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5358.5	Semi standard non polar	33892256
Eujambin,3TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5334.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5436.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5324.8	Semi standard non polar	33892256
Eujambin,3TMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5294.9	Semi standard non polar	33892256
Eujambin,3TMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5421.6	Semi standard non polar	33892256
Eujambin,3TMS,isomer #26	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	5420.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #27	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5395.5	Semi standard non polar	33892256
Eujambin,3TMS,isomer #28	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5438.8	Semi standard non polar	33892256
Eujambin,3TMS,isomer #29	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	5435.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5438.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #30	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5424.9	Semi standard non polar	33892256
Eujambin,3TMS,isomer #31	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5362.5	Semi standard non polar	33892256
Eujambin,3TMS,isomer #32	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5351.3	Semi standard non polar	33892256
Eujambin,3TMS,isomer #33	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5449.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #34	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5342.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #35	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5327.0	Semi standard non polar	33892256
Eujambin,3TMS,isomer #36	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5420.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #37	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	5371.0	Semi standard non polar	33892256
Eujambin,3TMS,isomer #38	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5347.3	Semi standard non polar	33892256
Eujambin,3TMS,isomer #39	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5401.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5388.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #40	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	5383.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #41	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	5344.4	Semi standard non polar	33892256
Eujambin,3TMS,isomer #42	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5320.5	Semi standard non polar	33892256
Eujambin,3TMS,isomer #43	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5369.9	Semi standard non polar	33892256
Eujambin,3TMS,isomer #44	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	5362.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #45	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	5431.7	Semi standard non polar	33892256
Eujambin,3TMS,isomer #46	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5459.0	Semi standard non polar	33892256
Eujambin,3TMS,isomer #47	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	5428.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5361.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5476.4	Semi standard non polar	33892256
Eujambin,3TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5407.2	Semi standard non polar	33892256
Eujambin,3TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	5351.1	Semi standard non polar	33892256
Eujambin,3TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	5329.7	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5976.4	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5950.0	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5931.0	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5938.0	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5941.6	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5959.3	Semi standard non polar	33892256
Eujambin,1TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5996.9	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5992.8	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5964.0	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6007.0	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5963.6	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5938.4	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5930.6	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5928.5	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5983.8	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5910.9	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5944.4	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5980.1	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5978.2	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5988.2	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5952.4	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	5992.5	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6000.4	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5996.9	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	6002.0	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5999.8	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6050.1	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5950.0	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5941.6	Semi standard non polar	33892256
Eujambin,2TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5959.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-8906551000-771cbb906f98f4317d71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 10V, Positive-QTOF	splash10-0gb9-0309214000-e83d650f3d370459bdb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 20V, Positive-QTOF	splash10-0gb9-0209000000-75f127c38d9996e474c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 40V, Positive-QTOF	splash10-0uxr-1917000000-790126eb85cde06a68d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 10V, Negative-QTOF	splash10-066r-3818329000-1434b9a47ad8afae8c73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 20V, Negative-QTOF	splash10-014i-3938201000-4e2ae1ff674522a9efd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 40V, Negative-QTOF	splash10-0690-3922000000-14dcf69a8a8ece74d667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 10V, Negative-QTOF	splash10-0a4i-0000009000-2cae8c95cd8d744a1f14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 20V, Negative-QTOF	splash10-0a4i-0300009000-77aa9b30b6966afffd0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 40V, Negative-QTOF	splash10-0ukc-2910123000-72fe9c15641a0a1a9cd5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 10V, Positive-QTOF	splash10-0a4i-0000009000-b3726c9652edce7d0aa2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 20V, Positive-QTOF	splash10-0a4i-0000009000-04bfdfc58a47925087b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambin 40V, Positive-QTOF	splash10-0zfr-2900035000-ee3ab6cefbd364ee95e4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017612

KNApSAcK ID

Not Available

Chemspider ID

20120159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21159144

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Eujambin → 4''-O-Acetylmyricitrin	details

Showing metabocard for Eujambin (HMDB0038286)

MOL for HMDB0038286 (Eujambin)

3D MOL for HMDB0038286 (Eujambin)

3D SDF for HMDB0038286 (Eujambin)

3D-SDF for HMDB0038286 (Eujambin)

PDB for HMDB0038286 (Eujambin)

3D PDB for HMDB0038286 (Eujambin)

SMILES for HMDB0038286 (Eujambin)

INCHI for HMDB0038286 (Eujambin)

Structure for HMDB0038286 (Eujambin)

3D Structure for HMDB0038286 (Eujambin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions