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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:47:38 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037542

Secondary Accession Numbers

HMDB37542

Metabolite Identification

Common Name

Patuletin 3-(2''-apiosylgentiobioside)

Description

Patuletin 3-(2''-apiosylgentiobioside) belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Thus, patuletin 3-(2''-apiosylgentiobioside) is considered to be a flavonoid. Patuletin 3-(2''-apiosylgentiobioside) is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Patuletin 3-(2''-apiosylgentiobioside) has also been detected, but not quantified in, green vegetables. This could make patuletin 3-(2''-apiosylgentiobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Patuletin 3-(2''-apiosylgentiobioside).

Structure

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


  Mrv0541 05061309512D          

 55 60  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
    4.2868    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -3.8795    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
    4.2868    0.8250    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   -0.4125    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   -6.6000    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
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    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
    0.0000   -4.9500    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
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    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
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    0.0000   -2.4750    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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 33 29  1  0  0  0  0
 34  6  1  0  0  0  0
 35  8  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  2  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 29  1  0  0  0  0
 47 33  1  0  0  0  0
 48  1  1  0  0  0  0
 48 26  1  0  0  0  0
 49  7  1  0  0  0  0
 49 30  1  0  0  0  0
 50  9  1  0  0  0  0
 50 32  1  0  0  0  0
 51 14  1  0  0  0  0
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 53 16  1  0  0  0  0
 53 31  1  0  0  0  0
 54 27  1  0  0  0  0
 54 31  1  0  0  0  0
 55 28  1  0  0  0  0
 55 32  1  0  0  0  0
M  END

HMDB0037542
     RDKit          3D
Patuletin 3-(2''-apiosylgentiobioside)
 95100  0  0  0  0  0  0  0  0999 V2000
   -3.4154   -5.4157   -4.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -5.1894   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -4.4512   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -5.0324   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -6.4138   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -4.3234   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -2.9465   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.2923    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.9807    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.3484    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9929    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.5252    3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.6907    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    1.2031    5.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.6671    4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -1.4982    5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.1710    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.3708   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.9873   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.5145   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.4662    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.7217   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.2063    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.1569    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.5393    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.4635    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.9128    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -2.7516    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -2.0355    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -2.7683    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -4.0772    3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.6805    3.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -3.3559    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.2075    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -0.5813    4.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.1263   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    4.0705    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.3271   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.5854   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.8758   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.8467   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    3.6210   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    4.5026   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    4.7870   -3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    3.8905   -3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    3.3057   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    4.6956   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.9376   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.8213   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6546    2.2087    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.1426    6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.2544    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.8160   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.0789   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.6333    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.5965    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.3554    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.0613    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952   -3.1684    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -3.6215    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -1.2890    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3754    4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -4.5635    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -3.1600    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -3.4846    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.0635    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.2406    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.2623   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    3.8754    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    4.4408   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    3.1228   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    3.5730   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    4.2143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    4.5575   -4.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    5.8548   -3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    3.7850   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.1555   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    5.5316   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7462    2.7996   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.9626   -5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
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 45 46  1  0
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 18 51  1  0
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 54  3  1  0
 53  7  1  0
 17 10  1  0
 40 20  1  0
 49 42  1  0
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 11 61  1  0
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 48 92  1  0
 49 93  1  0
 50 94  1  0
 55 95  1  0
M  END


  Mrv0541 05061309512D          

 55 60  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
    4.2868    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -3.8795    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
    4.2868    0.8250    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
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    0.0000   -4.9500    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
   -0.7145   -1.2375    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
    5.7550   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354   -2.7102    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
    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   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    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
   -1.4289   -4.9500    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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9744   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -3.7080    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   -6.1875    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   -1.6500    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
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 33 29  1  0  0  0  0
 34  6  1  0  0  0  0
 35  8  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  2  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 29  1  0  0  0  0
 47 33  1  0  0  0  0
 48  1  1  0  0  0  0
 48 26  1  0  0  0  0
 49  7  1  0  0  0  0
 49 30  1  0  0  0  0
 50  9  1  0  0  0  0
 50 32  1  0  0  0  0
 51 14  1  0  0  0  0
 51 25  1  0  0  0  0
 52 15  1  0  0  0  0
 52 30  1  0  0  0  0
 53 16  1  0  0  0  0
 53 31  1  0  0  0  0
 54 27  1  0  0  0  0
 54 31  1  0  0  0  0
 55 28  1  0  0  0  0
 55 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037542

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3

> <INCHI_KEY>
IQBTXBIIGNASBG-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19754114329126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.349841267333333

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.530218289185255

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.950442208395885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311352047

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000015

> <JCHEM_REFRACTIVITY>
174.82220000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037542
     RDKit          3D
Patuletin 3-(2''-apiosylgentiobioside)
 95100  0  0  0  0  0  0  0  0999 V2000
   -3.4154   -5.4157   -4.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -5.1894   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -4.4512   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -5.0324   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -6.4138   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -4.3234   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -2.9465   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.2923    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.9807    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.3484    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9929    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.5252    3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.6907    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    1.2031    5.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.6671    4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -1.4982    5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.1710    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.3708   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.9873   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.5145   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.4662    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.7217   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.2063    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.1569    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.5393    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.4635    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.9128    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -2.7516    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -2.0355    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -2.7683    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -4.0772    3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.6805    3.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -3.3559    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.2075    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -0.5813    4.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.1263   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    4.0705    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.3271   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.5854   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.8758   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.8467   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    3.6210   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    4.5026   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    4.7870   -3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    3.8905   -3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    3.3057   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    4.6956   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.9376   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.8213   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.2883   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.0181   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.4469   -2.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -2.3729   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.0908   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.4229   -4.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -5.2309   -6.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -4.7425   -4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -6.4634   -4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -6.8711   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.7934    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.7066    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.5983    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.2087    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.1426    6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.2544    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.8160   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.0789   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.6333    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.5965    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.3554    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.0613    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952   -3.1684    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -3.6215    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -1.2890    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3754    4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -4.5635    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -3.1600    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -3.4846    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.0635    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.2406    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.2623   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    3.8754    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    4.4408   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    3.1228   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    3.5730   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    4.2143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    4.5575   -4.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    5.8548   -3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    3.7850   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.1555   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    5.5316   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    4.2737   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    2.0424   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    2.7996   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.9626   -5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
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 15 17  2  0
  9 18  2  0
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 50 94  1  0
 55 95  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  -4.620   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.803  -4.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.003  -7.242   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       6.668   2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -2.310   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      10.743  -4.764   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.773  -5.908   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.253  -5.059   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.063  -3.257   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.019  -6.813   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.497  -6.922   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   48                                                            
CONECT    2    3   10                                                       
CONECT    3    2   11                                                       
CONECT    4   10   12                                                       
CONECT    5   13   14                                                       
CONECT    6   15   34                                                       
CONECT    7   16   49                                                       
CONECT    8   33   35                                                       
CONECT    9   33   50                                                       
CONECT   10    2    4   25                                                  
CONECT   11    3   12   36                                                  
CONECT   12    4   11   37                                                  
CONECT   13    5   26   38                                                  
CONECT   14    5   17   51                                                  
CONECT   15    6   18   52                                                  
CONECT   16    7   19   53                                                  
CONECT   17   14   20   21                                                  
CONECT   18   15   22   39                                                  
CONECT   19   16   23   40                                                  
CONECT   20   17   26   41                                                  
CONECT   21   17   27   42                                                  
CONECT   22   18   24   43                                                  
CONECT   23   19   28   44                                                  
CONECT   24   22   30   45                                                  
CONECT   25   10   27   51                                                  
CONECT   26   13   20   48                                                  
CONECT   27   21   25   54                                                  
CONECT   28   23   31   55                                                  
CONECT   29   32   33   46                                                  
CONECT   30   24   49   52                                                  
CONECT   31   28   53   54                                                  
CONECT   32   29   50   55                                                  
CONECT   33    8    9   29   47                                             
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   29                                                            
CONECT   47   33                                                            
CONECT   48    1   26                                                       
CONECT   49    7   30                                                       
CONECT   50    9   32                                                       
CONECT   51   14   25                                                       
CONECT   52   15   30                                                       
CONECT   53   16   31                                                       
CONECT   54   27   31                                                       
CONECT   55   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0037542
HETATM    1  C1  UNL     1      -3.415  -5.416  -4.989  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.254  -5.189  -4.219  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.196  -4.451  -3.054  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.393  -5.032  -1.810  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.656  -6.414  -1.820  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.340  -4.323  -0.641  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.079  -2.946  -0.621  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.033  -2.292   0.500  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.790  -0.981   0.585  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.771  -0.348   1.892  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.763   0.993   2.155  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.726   1.525   3.427  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.696   0.691   4.537  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.659   1.203   5.832  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.705  -0.667   4.293  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.674  -1.498   5.424  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.741  -1.171   3.017  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.583  -0.371  -0.627  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.299   0.987  -0.663  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.008   1.515  -0.795  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.772   1.466   0.364  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.080   1.722  -0.116  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.142   1.206   0.793  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.101  -0.157   0.965  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.119  -0.539   1.843  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.974  -1.463   1.268  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.909  -1.913   2.166  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.970  -2.752   1.469  1.00  0.00           C  
HETATM   29  O10 UNL     1       7.665  -2.035   0.501  1.00  0.00           O  
HETATM   30  C20 UNL     1       5.288  -2.768   3.266  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.737  -4.077   3.168  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.775  -2.680   3.108  1.00  0.00           C  
HETATM   33  O12 UNL     1       3.458  -3.356   1.954  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.444  -1.207   3.032  1.00  0.00           C  
HETATM   35  O13 UNL     1       3.840  -0.581   4.218  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.218   3.126  -0.583  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.013   4.071   0.409  1.00  0.00           O  
HETATM   38  C24 UNL     1       1.303   3.327  -1.782  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.809   2.585  -2.825  1.00  0.00           O  
HETATM   40  C25 UNL     1      -0.081   2.876  -1.408  1.00  0.00           C  
HETATM   41  O16 UNL     1      -0.960   2.847  -2.449  1.00  0.00           O  
HETATM   42  C26 UNL     1      -2.087   3.621  -2.367  1.00  0.00           C  
HETATM   43  O17 UNL     1      -2.025   4.503  -3.443  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.275   4.787  -3.898  1.00  0.00           C  
HETATM   45  C28 UNL     1      -4.271   3.890  -3.194  1.00  0.00           C  
HETATM   46  O18 UNL     1      -5.166   3.306  -4.048  1.00  0.00           O  
HETATM   47  C29 UNL     1      -4.890   4.696  -2.079  1.00  0.00           C  
HETATM   48  O19 UNL     1      -5.702   3.938  -1.272  1.00  0.00           O  
HETATM   49  C30 UNL     1      -3.346   2.821  -2.649  1.00  0.00           C  
HETATM   50  O20 UNL     1      -3.930   2.288  -1.529  1.00  0.00           O  
HETATM   51  C31 UNL     1      -1.623  -1.018  -1.844  1.00  0.00           C  
HETATM   52  O21 UNL     1      -1.437  -0.447  -2.936  1.00  0.00           O  
HETATM   53  C32 UNL     1      -1.883  -2.373  -1.862  1.00  0.00           C  
HETATM   54  C33 UNL     1      -1.937  -3.091  -3.055  1.00  0.00           C  
HETATM   55  O22 UNL     1      -1.725  -2.423  -4.254  1.00  0.00           O  
HETATM   56  H1  UNL     1      -3.246  -5.231  -6.074  1.00  0.00           H  
HETATM   57  H2  UNL     1      -4.246  -4.742  -4.692  1.00  0.00           H  
HETATM   58  H3  UNL     1      -3.811  -6.463  -4.832  1.00  0.00           H  
HETATM   59  H4  UNL     1      -2.803  -6.871  -0.940  1.00  0.00           H  
HETATM   60  H5  UNL     1      -2.497  -4.793   0.321  1.00  0.00           H  
HETATM   61  H6  UNL     1      -1.805   1.707   1.351  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.718   2.598   3.602  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.655   2.209   5.979  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.652  -1.143   6.359  1.00  0.00           H  
HETATM   65  H10 UNL     1      -1.748  -2.254   2.890  1.00  0.00           H  
HETATM   66  H11 UNL     1       0.523   0.816  -1.508  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.148   1.079  -1.050  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.920   1.633   1.820  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.140   1.596   0.518  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.697   0.355   2.166  1.00  0.00           H  
HETATM   71  H16 UNL     1       6.449  -1.061   2.643  1.00  0.00           H  
HETATM   72  H17 UNL     1       7.695  -3.168   2.184  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.502  -3.621   0.949  1.00  0.00           H  
HETATM   74  H19 UNL     1       7.074  -1.289   0.214  1.00  0.00           H  
HETATM   75  H20 UNL     1       5.500  -2.375   4.276  1.00  0.00           H  
HETATM   76  H21 UNL     1       5.430  -4.564   2.389  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.314  -3.160   3.962  1.00  0.00           H  
HETATM   78  H23 UNL     1       2.498  -3.485   1.808  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.362  -1.063   2.962  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.736  -0.241   4.073  1.00  0.00           H  
HETATM   81  H26 UNL     1       3.265   3.262  -0.936  1.00  0.00           H  
HETATM   82  H27 UNL     1       2.669   3.875   1.126  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.320   4.441  -1.980  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.736   3.123  -3.658  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.452   3.573  -0.608  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.206   4.214  -1.458  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.316   4.558  -4.988  1.00  0.00           H  
HETATM   88  H33 UNL     1      -3.500   5.855  -3.716  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.038   3.785  -3.970  1.00  0.00           H  
HETATM   90  H35 UNL     1      -4.047   5.156  -1.514  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.496   5.532  -2.525  1.00  0.00           H  
HETATM   92  H37 UNL     1      -5.613   4.274  -0.335  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.117   2.042  -3.398  1.00  0.00           H  
HETATM   94  H39 UNL     1      -3.746   2.800  -0.714  1.00  0.00           H  
HETATM   95  H40 UNL     1      -1.765  -2.963  -5.105  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5    6
CONECT    5   59
CONECT    6    7    7   60
CONECT    7    8   53
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   61
CONECT   12   13   13   62
CONECT   13   14   15
CONECT   14   63
CONECT   15   16   17   17
CONECT   16   64
CONECT   17   65
CONECT   18   19   51
CONECT   19   20
CONECT   20   21   40   66
CONECT   21   22
CONECT   22   23   36   67
CONECT   23   24   68   69
CONECT   24   25
CONECT   25   26   34   70
CONECT   26   27
CONECT   27   28   30   71
CONECT   28   29   72   73
CONECT   29   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   40   83
CONECT   39   84
CONECT   40   41   85
CONECT   41   42
CONECT   42   43   49   86
CONECT   43   44
CONECT   44   45   87   88
CONECT   45   46   47   49
CONECT   46   89
CONECT   47   48   90   91
CONECT   48   92
CONECT   49   50   93
CONECT   50   94
CONECT   51   52   52   53
CONECT   53   54   54
CONECT   54   55
CONECT   55   95
END

HMDB0037542
     RDKit          3D
Patuletin 3-(2''-apiosylgentiobioside)
 95100  0  0  0  0  0  0  0  0999 V2000
   -3.4154   -5.4157   -4.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -5.1894   -4.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -4.4512   -3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -5.0324   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -6.4138   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -4.3234   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -2.9465   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.2923    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.9807    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.3484    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9929    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.5252    3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.6907    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    1.2031    5.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.6671    4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -1.4982    5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.1710    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.3708   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.9873   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.5145   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.4662    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.7217   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.2063    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.1569    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.5393    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.4635    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.9128    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -2.7516    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -2.0355    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -2.7683    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -4.0772    3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.6805    3.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -3.3559    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.2075    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -0.5813    4.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.1263   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    4.0705    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.3271   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.5854   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.8758   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.8467   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    3.6210   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    4.5026   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    4.7870   -3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    3.8905   -3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    3.3057   -4.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    4.6956   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.9376   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.8213   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.2883   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.0181   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.4469   -2.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -2.3729   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.0908   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.4229   -4.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -5.2309   -6.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -4.7425   -4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -6.4634   -4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -6.8711   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.7934    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.7066    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.5983    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.2087    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.1426    6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.2544    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.8160   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.0789   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.6333    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.5965    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.3554    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.0613    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952   -3.1684    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -3.6215    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -1.2890    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3754    4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -4.5635    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -3.1600    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -3.4846    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.0635    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.2406    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.2623   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    3.8754    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    4.4408   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    3.1228   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    3.5730   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    4.2143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    4.5575   -4.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    5.8548   -3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    3.7850   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.1555   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    5.5316   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    4.2737   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    2.0424   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    2.7996   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.9626   -5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 45 49  1  0
 49 50  1  0
 18 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 53  7  1  0
 17 10  1  0
 40 20  1  0
 49 42  1  0
 34 25  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  0
  6 60  1  0
 11 61  1  0
 12 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 55 95  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Patuletin 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside]	HMDB
Patuletin 3-O-beta-D-glucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside	HMDB
Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₂

Average Molecular Weight

788.6575

Monoisotopic Molecular Weight

788.201122964

IUPAC Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

Traditional Name

CAS Registry Number

101021-30-1

SMILES

COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3

InChI Key

IQBTXBIIGNASBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037542)
Cytoplasm (HMDB: HMDB0037542)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037542)

Source

Exogenous

Food

Food (HMDB: HMDB0037542)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037542)

Not Available

Nutrient (HMDB: HMDB0037542)

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	9.58 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.82 m³·mol⁻¹	ChemAxon
Polarizability	74.2 Å³	ChemAxon
Number of Rings	6	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]+	258.089	30932474
DeepCCS	[M-H]-	255.693	30932474
DeepCCS	[M-2H]-	288.728	30932474
DeepCCS	[M+Na]+	263.861	30932474
AllCCS	[M+H]+	255.7	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	255.9	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	258.6	32859911
AllCCS	[M+Na-2H]-	262.4	32859911
AllCCS	[M+HCOO]-	266.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Patuletin 3-(2''-apiosylgentiobioside)	COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	5752.4	Standard polar	33892256
Patuletin 3-(2''-apiosylgentiobioside)	COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	5882.6	Standard non polar	33892256
Patuletin 3-(2''-apiosylgentiobioside)	COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	6776.4	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 - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	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 - Patuletin 3-(2''-apiosylgentiobioside) 10V, Positive-QTOF	splash10-008i-0209107600-8a16c11e94e2586a7860	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 20V, Positive-QTOF	splash10-001i-0109203000-4b730ec843ce6f98ea92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 40V, Positive-QTOF	splash10-001i-1509101000-c487e8b83bc006d9f8ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 10V, Negative-QTOF	splash10-053i-1805026900-b083403c2ddede936e67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 20V, Negative-QTOF	splash10-00lr-1906003200-f64e54ff90907ee4b799	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 40V, Negative-QTOF	splash10-001j-1925000000-c126fd871fac4e130284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 10V, Negative-QTOF	splash10-000i-0000000900-d185ccc803d8f2a2ebfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 20V, Negative-QTOF	splash10-0019-0005000900-4a51426465471f5cded0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 40V, Negative-QTOF	splash10-001i-0009000000-f34348a8451103b2512b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 10V, Positive-QTOF	splash10-001i-0009000200-31e046a8544894e46e2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 20V, Positive-QTOF	splash10-0020-0009000900-6921f677f40755e229d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-(2''-apiosylgentiobioside) 40V, Positive-QTOF	splash10-001i-0009000000-2211a8b66d5705a6bfd7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259786

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.. .

Showing metabocard for Patuletin 3-(2''-apiosylgentiobioside) (HMDB0037542)

MOL for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

3D MOL for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

3D SDF for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

3D-SDF for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

PDB for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

3D PDB for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

SMILES for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

INCHI for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

Structure for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

3D Structure for HMDB0037542 (Patuletin 3-(2''-apiosylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra