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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:41:25 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041765

Secondary Accession Numbers

HMDB41765

Metabolite Identification

Common Name

Peonidin 3-sambubioside 5-glucoside

Description

Peonidin 3-sambubioside 5-glucoside 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. Based on a literature review very few articles have been published on Peonidin 3-sambubioside 5-glucoside.

Structure

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

  Mrv0541 02271201312D          

 53 58  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8339   -0.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665    0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4990   -0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1665    0.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.6958    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 27 15  1  1  0  0  0
 22 23  1  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 49 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0041765
     RDKit          3D
Peonidin 3-sambubioside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    4.6080    3.8099   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    4.5789    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    4.5064    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.6033    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.5600    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.6540    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.9665    1.4859 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7781    2.2916    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.7045    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.9478    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    2.3047    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    0.8186    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.3656    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -0.7508   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.6079   -1.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4986   -2.7909   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -3.6755   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7012   -4.7288    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -5.6240    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -4.2799   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0834   -5.2402   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -3.1710   -2.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4444   -3.6069   -4.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.8806   -2.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2306   -0.8411   -3.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.1596    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.7768   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.5222    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.1729   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.3296   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4181   -0.5010   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.8593   -2.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2007   -1.2906   -3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.6251   -4.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9838   -2.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5253   -2.3387   -3.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7399   -1.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8742   -2.9490   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.5691   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6569    0.1232   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0065    1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2958    1.1599    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.7016    3.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3853    1.7809    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.1995    5.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.3664    2.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0104    0.2184    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.7513    1.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1492   -2.1084    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    4.4745    2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    5.3684    2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    5.3965    2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    6.2999    2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    4.2176   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.7684   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    3.7427   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    2.9445    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    3.5887    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601    2.9143    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    0.2641    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.2084   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495   -3.0780   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -5.2681    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -4.1773    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.1771   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -4.7343   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -6.1508   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -3.0463   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -4.5282   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7885   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.0043   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.1393   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.9150   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.0079   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.4496   -3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.2008   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.8355   -5.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -2.8827   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.0264   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.6981   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.7455    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0637    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.6465    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.1956    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    2.4734    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    2.3150    3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    0.4735    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.2189    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    0.8988    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.3032    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -2.4021    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.4935    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    6.0775    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    6.9522    3.5825 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
 28  6  1  0
 39 30  1  0
 48 41  1  0
 26  8  1  0
 24 15  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  6
 17 62  1  6
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  6
 25 71  1  0
 27 72  1  0
 30 73  1  6
 32 74  1  6
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
 37 80  1  6
 38 81  1  0
 39 82  1  1
 41 83  1  1
 43 84  1  1
 44 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02271201312D          

 53 58  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8339   -0.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665    0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4990   -0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1665    0.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.6958    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 27 15  1  1  0  0  0
 22 23  1  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 49 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0041765

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
SAYKPBCLCFGKFE-YHZZWPFKSA-O

> <FORMULA>
C33H41O20

> <MOLECULAR_WEIGHT>
757.6666

> <EXACT_MASS>
757.219118752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41562114766893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.6888000000000023

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.39877030327718

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661493247385527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692264801948

> <JCHEM_POLAR_SURFACE_AREA>
320.51

> <JCHEM_REFRACTIVITY>
179.33500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041765
     RDKit          3D
Peonidin 3-sambubioside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    4.6080    3.8099   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    4.5789    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    4.5064    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.6033    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.5600    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.6540    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.9665    1.4859 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7781    2.2916    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.7045    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.9478    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    2.3047    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    0.8186    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.3656    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -0.7508   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.6079   -1.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4986   -2.7909   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -3.6755   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7012   -4.7288    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -5.6240    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -4.2799   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0834   -5.2402   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -3.1710   -2.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4444   -3.6069   -4.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.8806   -2.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2306   -0.8411   -3.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.1596    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.7768   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.5222    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.1729   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.3296   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4181   -0.5010   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.8593   -2.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2007   -1.2906   -3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.6251   -4.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9838   -2.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5253   -2.3387   -3.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7399   -1.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8742   -2.9490   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.5691   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6569    0.1232   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0065    1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2958    1.1599    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.7016    3.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3853    1.7809    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.1995    5.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.3664    2.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0104    0.2184    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.7513    1.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1492   -2.1084    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    4.4745    2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    5.3684    2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    5.3965    2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    6.2999    2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    4.2176   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.7684   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    3.7427   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    2.9445    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    3.5887    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601    2.9143    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    0.2641    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.2084   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495   -3.0780   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -5.2681    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -4.1773    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.1771   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -4.7343   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -6.1508   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -3.0463   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -4.5282   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7885   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.0043   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.1393   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.9150   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.0079   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.4496   -3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.2008   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.8355   -5.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -2.8827   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.0264   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.6981   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.7455    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0637    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.6465    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.1956    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    2.4734    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    2.3150    3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    0.4735    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.2189    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    0.8988    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.3032    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -2.4021    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.4935    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    6.0775    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    6.9522    3.5825 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
 28  6  1  0
 39 30  1  0
 48 41  1  0
 26  8  1  0
 24 15  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  6
 17 62  1  6
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  6
 25 71  1  0
 27 72  1  0
 30 73  1  6
 32 74  1  6
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
 37 80  1  6
 38 81  1  0
 39 82  1  1
 41 83  1  1
 43 84  1  1
 44 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   2.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   3.710   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   4.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.020   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   6.790   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   6.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   4.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   3.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   2.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   1.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   2.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   1.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -0.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002   2.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   3.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336   4.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668   4.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   4.480   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -9.336  -0.140   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.669  -0.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -2.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -3.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -2.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -0.910   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -3.220   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -4.760   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003  -3.220   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.003  -0.140   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.337  -0.910   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   1.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667  -0.910   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667  -2.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -3.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -2.450   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -0.910   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.140   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -0.140   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -3.220   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -4.760   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  -3.220   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -4.760   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.274  -2.081   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.814  -2.081   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.290  -0.616   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.044   0.289   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.798  -0.616   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.044   1.829   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.755  -0.140   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.719  -3.326   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.251  -3.165   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   21                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   27                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   10                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   15   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   11   39                                                       
CONECT   34   35   39                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   33   38   34                                                  
CONECT   40   38   49                                                       
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
CONECT   45   46   49                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   40   48   45                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0041765
HETATM    1  C1  UNL     1       4.608   3.810  -0.217  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.093   4.579   0.818  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.832   4.506   1.349  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.858   3.603   0.908  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.622   3.560   1.443  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.474   2.654   1.056  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.701   2.967   1.486  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.778   2.292   1.235  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.012   2.705   1.732  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.149   1.948   1.437  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.416   2.305   1.904  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.026   0.819   0.668  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.838   0.366   0.152  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.664  -0.751  -0.619  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.681  -1.608  -1.018  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.499  -2.791  -0.281  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.506  -3.676  -0.601  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.701  -4.729   0.473  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.695  -5.624   0.165  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.146  -4.280  -1.944  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.083  -5.240  -2.321  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.173  -3.171  -2.947  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.444  -3.607  -4.081  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.579  -1.881  -2.505  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.231  -0.841  -3.165  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.712   1.160   0.473  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.459   0.777  -0.005  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.335   1.522   0.287  1.00  0.00           C  
HETATM   29  O10 UNL     1       0.879   1.173  -0.151  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.493   0.330  -1.006  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.418  -0.501  -1.555  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.914  -0.859  -2.812  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.201  -1.291  -3.738  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.367  -1.625  -4.958  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.884  -1.984  -2.562  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.525  -2.339  -3.770  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.837  -1.740  -1.455  1.00  0.00           C  
HETATM   38  O14 UNL     1       2.874  -2.949  -0.700  1.00  0.00           O  
HETATM   39  C25 UNL     1       2.571  -0.569  -0.552  1.00  0.00           C  
HETATM   40  O15 UNL     1       3.657   0.123  -0.119  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.951   0.006   1.224  1.00  0.00           C  
HETATM   42  O16 UNL     1       4.296   1.160   1.875  1.00  0.00           O  
HETATM   43  C27 UNL     1       4.756   0.702   3.093  1.00  0.00           C  
HETATM   44  C28 UNL     1       5.385   1.781   3.926  1.00  0.00           C  
HETATM   45  O17 UNL     1       5.827   1.199   5.133  1.00  0.00           O  
HETATM   46  C29 UNL     1       5.766  -0.366   2.682  1.00  0.00           C  
HETATM   47  O18 UNL     1       7.010   0.218   2.629  1.00  0.00           O  
HETATM   48  C30 UNL     1       5.289  -0.751   1.305  1.00  0.00           C  
HETATM   49  O19 UNL     1       5.149  -2.108   1.171  1.00  0.00           O  
HETATM   50  C31 UNL     1       0.358   4.475   2.478  1.00  0.00           C  
HETATM   51  C32 UNL     1       1.272   5.368   2.940  1.00  0.00           C  
HETATM   52  C33 UNL     1       2.528   5.397   2.379  1.00  0.00           C  
HETATM   53  O20 UNL     1       3.447   6.300   2.848  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.371   4.218  -1.253  1.00  0.00           H  
HETATM   55  H2  UNL     1       4.241   2.768  -0.259  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.734   3.743  -0.165  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.124   2.945   0.111  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.112   3.589   2.338  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.960   2.914   1.310  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.932   0.264   0.467  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.665  -1.208  -0.759  1.00  0.00           H  
HETATM   62  H9  UNL     1      -6.450  -3.078  -0.735  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.755  -5.268   0.639  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.925  -4.177   1.406  1.00  0.00           H  
HETATM   65  H12 UNL     1      -7.408  -5.177  -0.346  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.139  -4.734  -1.865  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.844  -6.151  -1.978  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.228  -3.046  -3.299  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.701  -4.528  -4.326  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.493  -1.788  -2.812  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.751   0.004  -2.891  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.448  -0.139  -0.605  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.710   0.915  -1.953  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.410   0.008  -3.320  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.874  -0.450  -3.918  1.00  0.00           H  
HETATM   76  H23 UNL     1      -0.743  -2.201  -3.374  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.756  -0.836  -5.432  1.00  0.00           H  
HETATM   78  H25 UNL     1       1.214  -2.883  -2.366  1.00  0.00           H  
HETATM   79  H26 UNL     1       3.464  -2.026  -3.800  1.00  0.00           H  
HETATM   80  H27 UNL     1       3.870  -1.698  -1.900  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.311  -2.745   0.086  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.156  -1.064   0.398  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.238  -0.646   1.790  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.949   0.196   3.677  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.567   2.473   4.236  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.171   2.315   3.406  1.00  0.00           H  
HETATM   87  H34 UNL     1       6.461   0.474   4.883  1.00  0.00           H  
HETATM   88  H35 UNL     1       5.722  -1.219   3.397  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.992   0.899   1.908  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.974  -0.303   0.555  1.00  0.00           H  
HETATM   91  H38 UNL     1       5.386  -2.402   0.267  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.622   4.494   2.961  1.00  0.00           H  
HETATM   93  H40 UNL     1       1.029   6.077   3.754  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.234   6.952   3.582  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   57
CONECT    5    6   50   50
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   58
CONECT   10   11   12   12
CONECT   11   59
CONECT   12   13   60
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   61
CONECT   16   17
CONECT   17   18   20   62
CONECT   18   19   63   64
CONECT   19   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   70
CONECT   25   71
CONECT   26   27
CONECT   27   28   28   72
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   73
CONECT   31   32
CONECT   32   33   35   74
CONECT   33   34   75   76
CONECT   34   77
CONECT   35   36   37   78
CONECT   36   79
CONECT   37   38   39   80
CONECT   38   81
CONECT   39   40   82
CONECT   40   41
CONECT   41   42   48   83
CONECT   42   43
CONECT   43   44   46   84
CONECT   44   45   85   86
CONECT   45   87
CONECT   46   47   48   88
CONECT   47   89
CONECT   48   49   90
CONECT   49   91
CONECT   50   51   92
CONECT   51   52   52   93
CONECT   52   53
CONECT   53   94
END

HMDB0041765
     RDKit          3D
Peonidin 3-sambubioside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    4.6080    3.8099   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    4.5789    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    4.5064    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.6033    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.5600    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.6540    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.9665    1.4859 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7781    2.2916    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.7045    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.9478    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    2.3047    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    0.8186    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.3656    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -0.7508   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.6079   -1.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4986   -2.7909   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -3.6755   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7012   -4.7288    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -5.6240    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -4.2799   -1.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0834   -5.2402   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -3.1710   -2.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4444   -3.6069   -4.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.8806   -2.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2306   -0.8411   -3.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.1596    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.7768   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.5222    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.1729   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.3296   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4181   -0.5010   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.8593   -2.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2007   -1.2906   -3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.6251   -4.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9838   -2.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5253   -2.3387   -3.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7399   -1.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8742   -2.9490   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.5691   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6569    0.1232   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0065    1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2958    1.1599    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.7016    3.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3853    1.7809    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.1995    5.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.3664    2.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0104    0.2184    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.7513    1.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1492   -2.1084    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    4.4745    2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    5.3684    2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    5.3965    2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    6.2999    2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    4.2176   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.7684   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    3.7427   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    2.9445    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    3.5887    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601    2.9143    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    0.2641    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -1.2084   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495   -3.0780   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -5.2681    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -4.1773    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.1771   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -4.7343   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -6.1508   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -3.0463   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -4.5282   -4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.7885   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.0043   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.1393   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.9150   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.0079   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.4496   -3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.2008   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.8355   -5.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -2.8827   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.0264   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.6981   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.7455    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0637    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.6465    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.1956    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    2.4734    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    2.3150    3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    0.4735    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.2189    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    0.8988    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.3032    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -2.4021    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.4935    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    6.0775    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    6.9522    3.5825 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
 28  6  1  0
 39 30  1  0
 48 41  1  0
 26  8  1  0
 24 15  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  6
 17 62  1  6
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  6
 25 71  1  0
 27 72  1  0
 30 73  1  6
 32 74  1  6
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
 37 80  1  6
 38 81  1  0
 39 82  1  1
 41 83  1  1
 43 84  1  1
 44 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Peonidin 3-O-sambubioside 5-O-glucoside	HMDB

Chemical Formula

C₃₃H₄₁O₂₀

Average Molecular Weight

757.6666

Monoisotopic Molecular Weight

757.219118752

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

InChI Key

SAYKPBCLCFGKFE-YHZZWPFKSA-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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041765)
Cytoplasm (HMDB: HMDB0041765)

Source

Exogenous

Exogenous (HMDB: HMDB0041765)

Food

Food (HMDB: HMDB0041765)

Endogenous

Plant

Plant (HMDB: HMDB0041765)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041765)

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	2.6 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-3.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	320.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.34 m³·mol⁻¹	ChemAxon
Polarizability	73.42 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]+	243.552	30932474
DeepCCS	[M-H]-	241.828	30932474
DeepCCS	[M-2H]-	275.861	30932474
DeepCCS	[M+Na]+	249.796	30932474
AllCCS	[M+H]+	254.8	32859911
AllCCS	[M+H-H2O]+	254.4	32859911
AllCCS	[M+NH4]+	255.0	32859911
AllCCS	[M+Na]+	255.1	32859911
AllCCS	[M-H]-	249.9	32859911
AllCCS	[M+Na-2H]-	253.6	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-sambubioside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	5706.3	Standard polar	33892256
Peonidin 3-sambubioside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	6115.5	Standard non polar	33892256
Peonidin 3-sambubioside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	6776.8	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 - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside 5-glucoside GC-MS (TBDMS_1_12) - 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 - Peonidin 3-sambubioside 5-glucoside 10V, Positive-QTOF	splash10-03dj-0011923200-17e5da49341a1301af03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 5-glucoside 20V, Positive-QTOF	splash10-0ik9-0104911000-b3f6da1eb4c8306a890b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 5-glucoside 40V, Positive-QTOF	splash10-0ik9-0435900000-076da948d61fbbff1009	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 5-glucoside 10V, Positive-QTOF	splash10-0570-0000209500-5730194bbdec21c5a7a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 5-glucoside 20V, Positive-QTOF	splash10-0a6r-1100159500-c65e8f09e4f00b273fd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 5-glucoside 40V, Positive-QTOF	splash10-0002-9610442100-3791b2c3446c67947942	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

FooDB ID

FDB029936

KNApSAcK ID

Not Available

Chemspider ID

30777644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753203

PDB ID

Not Available

ChEBI ID

176308

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Peonidin 3-sambubioside 5-glucoside (HMDB0041765)

MOL for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

3D MOL for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

3D SDF for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

3D-SDF for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

PDB for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

3D PDB for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

SMILES for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

INCHI for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

Structure for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

3D Structure for HMDB0041765 (Peonidin 3-sambubioside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra