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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:36:14 UTC

Update Date

2021-09-24 09:36:14 UTC

HMDB ID

HMDB0304415

Secondary Accession Numbers

None

Metabolite Identification

Common Name

malonylshisonin

Description

malonylshisonin belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. malonylshisonin has been detected, but not quantified in, several different foods, such as rowals (Pangium edule), new zealand spinaches (Tetragonia tetragonioides), chia (Salvia hispanica), jostaberries (Ribes × nidigrolaria), and red onion. This could make malonylshisonin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on malonylshisonin.

Structure

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

  Mrv1533004261511152D          

 59 64  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  3  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 21 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 50 57  1  0  0  0  0
 19 58  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  1  48   1
M  END

HMDB0304415
     RDKit          3D
malonylshisonin
100105  0  0  0  0  0  0  0  0999 V2000
   -8.4055    5.8488    2.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627    6.4823    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    7.8695    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995    5.8106    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852    4.3365    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947    3.7590    0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    3.5946    0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.1806    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.7256    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.3708    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.3390   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -1.2030   -0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -2.5674   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -3.3453   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -4.7087   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -5.4592   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -5.2921   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -4.5214   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -5.0716   -0.3439 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4177   -4.3977   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -5.1895    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -6.5889    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -7.3887    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -6.8260    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -7.6379    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -5.4597    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.9091    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -4.6555    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -3.0372    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.3051    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -0.9533    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2410   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.3487    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.2668   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.2620   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.8520   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063    2.2873   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    3.1861   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    3.2155   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244    2.1321   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0415    2.2323   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    3.4075   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0685    3.4778   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.4995   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    4.4201   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.2952    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -0.6331    2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.5559    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.6115    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.7142    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.7314    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -2.4425   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -3.1705   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    0.4393   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4556    0.4309   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    1.8231   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    2.6955   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    2.3969   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    3.7568   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804    8.4230    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    6.1181    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6146    6.2014   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.6676   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    1.9484    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.0843    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -0.9739   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -2.8623   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -5.8500   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -6.3444   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -7.0173   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -8.4675    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -7.3282    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.9388    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.5957    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.4662    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.4335    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.2931   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.2398   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.3460   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    0.4725    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.7089    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.2586   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    1.1590   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    1.3718   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8785    3.3144   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655    5.4335   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    5.3433   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.2585    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -0.1985    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7640    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.3828    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.5709    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.3360    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3951    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.1401   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.5607   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.9328   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790    2.6354   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.2551    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    4.1400   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
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 56 97  1  0
 57 98  1  0
 58 99  1  0
 59100  1  0
M  CHG  1  19   1
M  END

  Mrv1533004261511152D          

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 19 58  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
HMDB0304415

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COCC=CC2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C3=C2)C2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O20/c40-19-6-3-17(4-7-19)2-1-9-53-15-27-31(47)33(49)36(52)39(58-27)57-26-13-21-24(55-37(26)18-5-8-22(42)23(43)10-18)11-20(41)12-25(21)56-38-35(51)34(50)32(48)28(59-38)16-54-30(46)14-29(44)45/h1-8,10-13,27-28,31-36,38-39,47-52H,9,14-16H2,(H4-,40,41,42,43,44,45)/p+1

> <INCHI_KEY>
PQJYIOUSQYUQKO-UHFFFAOYSA-O

> <FORMULA>
C39H41O20

> <MOLECULAR_WEIGHT>
829.736

> <EXACT_MASS>
829.21857014

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.66339531390159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.8631999999999991

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.647794005547445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324142083898909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
325.19

> <JCHEM_REFRACTIVITY>
205.56079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304415
     RDKit          3D
malonylshisonin
100105  0  0  0  0  0  0  0  0999 V2000
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   -7.4441    1.6676   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    1.9484    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.0843    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -0.9739   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -2.8623   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -5.8500   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -6.3444   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -7.0173   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -8.4675    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -7.3282    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.9388    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.5957    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.4662    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.4335    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.2931   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.2398   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.3460   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    0.4725    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.7089    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.2586   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    1.1590   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    1.3718   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8785    3.3144   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655    5.4335   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    5.3433   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.2585    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -0.1985    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7640    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.3828    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.5709    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.3360    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3951    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.1401   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.5607   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.9328   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790    2.6354   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.2551    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    4.1400   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  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
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 33 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 29 52  1  0
 52 53  2  0
 11 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58  9  1  0
 53 13  1  0
 53 18  1  0
 28 21  1  0
 50 31  1  0
 45 39  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 11 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 52 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
 57 98  1  0
 58 99  1  0
 59100  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   49  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    5   19                                                       
CONECT   19   18   20   58                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   26   42                                                  
CONECT   42   41                                                            
CONECT   43   24   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   23   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   21   50                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50                                                       
CONECT   58   19    2   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0304415
HETATM    1  O1  UNL     1      -8.405   5.849   2.747  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.163   6.482   1.698  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.123   7.870   1.693  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.899   5.811   0.387  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.985   4.336   0.481  1.00  0.00           C  
HETATM    6  O3  UNL     1      -9.095   3.759   0.496  1.00  0.00           O  
HETATM    7  O4  UNL     1      -6.841   3.595   0.553  1.00  0.00           O  
HETATM    8  C4  UNL     1      -6.816   2.181   0.640  1.00  0.00           C  
HETATM    9  C5  UNL     1      -5.385   1.726   0.704  1.00  0.00           C  
HETATM   10  O5  UNL     1      -5.329   0.371   0.760  1.00  0.00           O  
HETATM   11  C6  UNL     1      -5.253  -0.339  -0.402  1.00  0.00           C  
HETATM   12  O6  UNL     1      -4.148  -1.203  -0.322  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.129  -2.567  -0.517  1.00  0.00           C  
HETATM   14  C8  UNL     1      -5.211  -3.345  -0.857  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.048  -4.709  -1.024  1.00  0.00           C  
HETATM   16  O7  UNL     1      -6.166  -5.459  -1.367  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.814  -5.292  -0.853  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.698  -4.521  -0.507  1.00  0.00           C  
HETATM   19  O8  UNL     1      -1.528  -5.072  -0.344  1.00  0.00           O1+
HETATM   20  C12 UNL     1      -0.418  -4.398  -0.012  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.790  -5.190   0.124  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.728  -6.589   0.081  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.845  -7.389   0.175  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.099  -6.826   0.320  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.211  -7.638   0.414  1.00  0.00           O  
HETATM   26  C17 UNL     1       3.188  -5.460   0.366  1.00  0.00           C  
HETATM   27  O10 UNL     1       4.449  -4.909   0.511  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.030  -4.656   0.267  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.497  -3.037   0.175  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.593  -2.305   0.520  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.738  -0.953   0.798  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.579  -0.241  -0.014  1.00  0.00           O  
HETATM   33  C21 UNL     1       2.949  -0.349   0.332  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.695   0.267  -0.827  1.00  0.00           C  
HETATM   35  O13 UNL     1       4.997   0.262  -0.877  1.00  0.00           O  
HETATM   36  C23 UNL     1       5.910   0.852  -0.105  1.00  0.00           C  
HETATM   37  C24 UNL     1       5.906   2.287  -0.033  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.761   3.186  -0.329  1.00  0.00           C  
HETATM   39  C26 UNL     1       8.092   3.216  -0.862  1.00  0.00           C  
HETATM   40  C27 UNL     1       8.724   2.132  -1.372  1.00  0.00           C  
HETATM   41  C28 UNL     1      10.041   2.232  -1.834  1.00  0.00           C  
HETATM   42  C29 UNL     1      10.758   3.407  -1.802  1.00  0.00           C  
HETATM   43  O14 UNL     1      12.069   3.478  -2.269  1.00  0.00           O  
HETATM   44  C30 UNL     1      10.109   4.499  -1.286  1.00  0.00           C  
HETATM   45  C31 UNL     1       8.814   4.420  -0.826  1.00  0.00           C  
HETATM   46  C32 UNL     1       3.175   0.295   1.660  1.00  0.00           C  
HETATM   47  O15 UNL     1       3.819  -0.633   2.516  1.00  0.00           O  
HETATM   48  C33 UNL     1       1.830   0.556   2.365  1.00  0.00           C  
HETATM   49  O16 UNL     1       1.142   1.611   1.810  1.00  0.00           O  
HETATM   50  C34 UNL     1       1.033  -0.714   2.278  1.00  0.00           C  
HETATM   51  O17 UNL     1       1.716  -1.731   2.882  1.00  0.00           O  
HETATM   52  C35 UNL     1      -1.761  -2.443  -0.002  1.00  0.00           C  
HETATM   53  C36 UNL     1      -2.880  -3.170  -0.346  1.00  0.00           C  
HETATM   54  C37 UNL     1      -5.202   0.439  -1.673  1.00  0.00           C  
HETATM   55  O18 UNL     1      -6.456   0.431  -2.323  1.00  0.00           O  
HETATM   56  C38 UNL     1      -4.696   1.823  -1.622  1.00  0.00           C  
HETATM   57  O19 UNL     1      -5.548   2.696  -2.332  1.00  0.00           O  
HETATM   58  C39 UNL     1      -4.470   2.397  -0.269  1.00  0.00           C  
HETATM   59  O20 UNL     1      -4.781   3.757  -0.294  1.00  0.00           O  
HETATM   60  H1  UNL     1      -8.080   8.423   0.860  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.878   6.118   0.065  1.00  0.00           H  
HETATM   62  H3  UNL     1      -8.615   6.201  -0.394  1.00  0.00           H  
HETATM   63  H4  UNL     1      -7.444   1.668  -0.084  1.00  0.00           H  
HETATM   64  H5  UNL     1      -7.264   1.948   1.654  1.00  0.00           H  
HETATM   65  H6  UNL     1      -5.026   2.084   1.724  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.161  -0.974  -0.473  1.00  0.00           H  
HETATM   67  H8  UNL     1      -6.164  -2.862  -0.986  1.00  0.00           H  
HETATM   68  H9  UNL     1      -6.739  -5.850  -0.654  1.00  0.00           H  
HETATM   69  H10 UNL     1      -3.660  -6.344  -0.976  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.270  -7.017  -0.031  1.00  0.00           H  
HETATM   71  H12 UNL     1       1.752  -8.467   0.137  1.00  0.00           H  
HETATM   72  H13 UNL     1       5.147  -7.328   0.520  1.00  0.00           H  
HETATM   73  H14 UNL     1       4.666  -3.939   0.560  1.00  0.00           H  
HETATM   74  H15 UNL     1       2.207  -3.596   0.298  1.00  0.00           H  
HETATM   75  H16 UNL     1      -0.280  -0.466   0.662  1.00  0.00           H  
HETATM   76  H17 UNL     1       3.175  -1.433   0.330  1.00  0.00           H  
HETATM   77  H18 UNL     1       3.209   1.293  -0.949  1.00  0.00           H  
HETATM   78  H19 UNL     1       3.309  -0.240  -1.791  1.00  0.00           H  
HETATM   79  H20 UNL     1       6.894   0.346  -0.287  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.747   0.473   0.999  1.00  0.00           H  
HETATM   81  H22 UNL     1       4.931   2.709   0.366  1.00  0.00           H  
HETATM   82  H23 UNL     1       6.383   4.259  -0.132  1.00  0.00           H  
HETATM   83  H24 UNL     1       8.299   1.159  -1.494  1.00  0.00           H  
HETATM   84  H25 UNL     1      10.552   1.372  -2.241  1.00  0.00           H  
HETATM   85  H26 UNL     1      12.879   3.314  -1.699  1.00  0.00           H  
HETATM   86  H27 UNL     1      10.665   5.433  -1.257  1.00  0.00           H  
HETATM   87  H28 UNL     1       8.398   5.343  -0.438  1.00  0.00           H  
HETATM   88  H29 UNL     1       3.686   1.258   1.646  1.00  0.00           H  
HETATM   89  H30 UNL     1       3.843  -0.198   3.405  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.101   0.764   3.443  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.184   2.383   2.440  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.079  -0.571   2.865  1.00  0.00           H  
HETATM   93  H34 UNL     1       2.227  -2.336   2.322  1.00  0.00           H  
HETATM   94  H35 UNL     1      -1.885  -1.395   0.126  1.00  0.00           H  
HETATM   95  H36 UNL     1      -4.547  -0.140  -2.393  1.00  0.00           H  
HETATM   96  H37 UNL     1      -6.370   0.561  -3.286  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.711   1.933  -2.174  1.00  0.00           H  
HETATM   98  H39 UNL     1      -6.479   2.635  -2.043  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.430   2.255   0.102  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.375   4.140  -1.133  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   60
CONECT    4    5   61   62
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   63   64
CONECT    9   10   58   65
CONECT   10   11
CONECT   11   12   54   66
CONECT   12   13
CONECT   13   14   14   53
CONECT   14   15   67
CONECT   15   16   17   17
CONECT   16   68
CONECT   17   18   69
CONECT   18   19   19   53
CONECT   19   20
CONECT   20   21   29   29
CONECT   21   22   22   28
CONECT   22   23   70
CONECT   23   24   24   71
CONECT   24   25   26
CONECT   25   72
CONECT   26   27   28   28
CONECT   27   73
CONECT   28   74
CONECT   29   30   52
CONECT   30   31
CONECT   31   32   50   75
CONECT   32   33
CONECT   33   34   46   76
CONECT   34   35   77   78
CONECT   35   36
CONECT   36   37   79   80
CONECT   37   38   38   81
CONECT   38   39   82
CONECT   39   40   40   45
CONECT   40   41   83
CONECT   41   42   42   84
CONECT   42   43   44
CONECT   43   85
CONECT   44   45   45   86
CONECT   45   87
CONECT   46   47   48   88
CONECT   47   89
CONECT   48   49   50   90
CONECT   49   91
CONECT   50   51   92
CONECT   51   93
CONECT   52   53   53   94
CONECT   54   55   56   95
CONECT   55   96
CONECT   56   57   58   97
CONECT   57   98
CONECT   58   59   99
CONECT   59  100
END

HMDB0304415
     RDKit          3D
malonylshisonin
100105  0  0  0  0  0  0  0  0999 V2000
   -8.4055    5.8488    2.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627    6.4823    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    7.8695    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995    5.8106    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852    4.3365    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947    3.7590    0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    3.5946    0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.1806    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.7256    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.3708    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.3390   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -1.2030   -0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -2.5674   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -3.3453   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -4.7087   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -5.4592   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -5.2921   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -4.5214   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -5.0716   -0.3439 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4177   -4.3977   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -5.1895    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -6.5889    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -7.3887    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -6.8260    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -7.6379    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -5.4597    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.9091    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -4.6555    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -3.0372    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.3051    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -0.9533    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2410   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.3487    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.2668   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.2620   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.8520   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063    2.2873   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    3.1861   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    3.2155   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244    2.1321   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0415    2.2323   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    3.4075   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0685    3.4778   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.4995   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    4.4201   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.2952    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -0.6331    2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.5559    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.6115    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.7142    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.7314    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -2.4425   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -3.1705   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    0.4393   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4556    0.4309   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    1.8231   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    2.6955   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    2.3969   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    3.7568   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804    8.4230    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    6.1181    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6146    6.2014   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.6676   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    1.9484    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.0843    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -0.9739   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -2.8623   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -5.8500   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -6.3444   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -7.0173   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -8.4675    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -7.3282    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.9388    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.5957    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.4662    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.4335    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.2931   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.2398   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.3460   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    0.4725    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.7089    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.2586   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    1.1590   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    1.3718   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8785    3.3144   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655    5.4335   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    5.3433   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.2585    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -0.1985    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7640    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.3828    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.5709    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.3360    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3951    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.1401   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.5607   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.9328   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790    2.6354   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.2551    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    4.1400   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  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
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 33 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 29 52  1  0
 52 53  2  0
 11 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58  9  1  0
 53 13  1  0
 53 18  1  0
 28 21  1  0
 50 31  1  0
 45 39  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 11 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 52 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
 57 98  1  0
 58 99  1  0
 59100  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₄₁O₂₀

Average Molecular Weight

829.736

Monoisotopic Molecular Weight

829.21857014

IUPAC Name

5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C(COCC=CC2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C3=C2)C2=CC=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C39H40O20/c40-19-6-3-17(4-7-19)2-1-9-53-15-27-31(47)33(49)36(52)39(58-27)57-26-13-21-24(55-37(26)18-5-8-22(42)23(43)10-18)11-20(41)12-25(21)56-38-35(51)34(50)32(48)28(59-38)16-54-30(46)14-29(44)45/h1-8,10-13,27-28,31-36,38-39,47-52H,9,14-16H2,(H4-,40,41,42,43,44,45)/p+1

InChI Key

PQJYIOUSQYUQKO-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
1,3-dicarbonyl compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Dialkyl ether
Carboxylic acid
Polyol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304415)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.78	ALOGPS
logP	0.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	325.19 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	205.56 m³·mol⁻¹	ChemAxon
Polarizability	80.66 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
AllCCS	[M+H]+	264.925	32859911
AllCCS	[M+H-H2O]+	265.022	32859911
AllCCS	[M+Na]+	264.738	32859911
AllCCS	[M+NH4]+	264.787	32859911
AllCCS	[M-H]-	259.487	32859911
AllCCS	[M+Na-2H]-	263.986	32859911
AllCCS	[M+HCOO]-	268.984	32859911
DeepCCS	[M+H]+	271.703	30932474
DeepCCS	[M-H]-	269.877	30932474
DeepCCS	[M-2H]-	303.576	30932474
DeepCCS	[M+Na]+	277.487	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - malonylshisonin 10V, Positive-QTOF	splash10-02a9-1030090010-25df88b5d462a916330e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - malonylshisonin 20V, Positive-QTOF	splash10-000i-1190250000-d2a06857de2bc6ccada7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - malonylshisonin 40V, Positive-QTOF	splash10-000i-1390010000-b31102dd51a9ac189c2d	2019-02-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030992

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for malonylshisonin (HMDB0304415)

MOL for HMDB0304415 (malonylshisonin)

3D MOL for HMDB0304415 (malonylshisonin)

3D SDF for HMDB0304415 (malonylshisonin)

3D-SDF for HMDB0304415 (malonylshisonin)

PDB for HMDB0304415 (malonylshisonin)

3D PDB for HMDB0304415 (malonylshisonin)

SMILES for HMDB0304415 (malonylshisonin)

INCHI for HMDB0304415 (malonylshisonin)

Structure for HMDB0304415 (malonylshisonin)

3D Structure for HMDB0304415 (malonylshisonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra