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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:23 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040342

Secondary Accession Numbers

HMDB40342

Metabolite Identification

Common Name

Leonoside A

Description

Leonoside A belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Leonoside A has been detected, but not quantified in, root vegetables. This could make leonoside a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Leonoside A.

Structure

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


  Mrv0541 05061311462D          

 54 58  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   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
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -7.1447    2.4750    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
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    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
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 O   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
   -4.2868   -1.6500    0.0000 O   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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 13  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 24  2  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47  2  1  0  0  0  0
 47 22  1  0  0  0  0
 48 10  1  0  0  0  0
 48 34  1  0  0  0  0
 49 14  1  0  0  0  0
 49 33  1  0  0  0  0
 50 15  1  0  0  0  0
 50 35  1  0  0  0  0
 51 23  1  0  0  0  0
 51 34  1  0  0  0  0
 52 24  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 53 35  1  0  0  0  0
 54 32  1  0  0  0  0
 54 33  1  0  0  0  0
M  END

HMDB0040342
     RDKit          3D
Leonoside A
100104  0  0  0  0  0  0  0  0999 V2000
    1.8150   -5.2206   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -5.7070    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -4.8757   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -3.5683   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -2.6853   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -1.2940   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.4444   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.6811    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.6720    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.4358    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.3356    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.4225    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.4797    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.3103    4.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.6170    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    2.9399    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    3.4563    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    4.7211   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    5.7843    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    7.1293   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    7.5330   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    8.7445   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    9.5758   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   10.8103   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    9.1817   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   10.0531   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    7.9589   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.8716   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.5672   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.6426    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -0.4043   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -0.7825   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5481   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.6452   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.2368   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -2.8306   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.6755   -3.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -3.0529   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -4.3965   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -2.2236   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.6323    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -3.0377    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -4.3636    1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -4.5378    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798   -3.8380    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -3.1778    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -2.8824    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -3.5418    3.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -2.1232    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -1.1056    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -3.1921   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -4.4426   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -5.3014    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -6.6101    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -4.9151   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.3948    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -6.0622    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -3.2980   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -0.8937   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.6103   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.6839    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.0477    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.4618    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.8237    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    3.2578    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.7793    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    4.7632   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    4.9409   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    5.6341    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.8081    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    6.8756   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    9.0315   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   11.1445   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    9.8664   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    7.6457    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    2.1793   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.3283   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.9711    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.1221    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -1.9057   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.2491   -4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.1913   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -1.9268   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.7402   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.5598   -3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -2.6693   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -4.5252    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.3031    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -2.9544    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.0828   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -5.6248    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -4.5931    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6067   -3.8154    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -2.1419    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -3.4105    4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.6686    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380   -0.9351    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277   -2.5226   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483   -4.8265    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -6.9935    0.8386 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
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M  END


  Mrv0541 05061311462D          

 54 58  0  0  0  0            999 V2000
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  2  0  0  0  0
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 53 31  1  0  0  0  0
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 54 32  1  0  0  0  0
 54 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040342

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5-

> <INCHI_KEY>
ZPJGTPAAEPXBQT-YVMONPNESA-N

> <FORMULA>
C35H46O19

> <MOLECULAR_WEIGHT>
770.7283

> <EXACT_MASS>
770.26332929

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21689807185052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.1751812873333327

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003078237612584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30633122618582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479445341771

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
179.3362000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040342
     RDKit          3D
Leonoside A
100104  0  0  0  0  0  0  0  0999 V2000
    1.8150   -5.2206   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -5.7070    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -4.8757   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -3.5683   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -2.6853   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -1.2940   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.4444   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.6811    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.6720    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.4358    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.3356    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.4225    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.4797    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.3103    4.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.6170    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    2.9399    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    3.4563    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    4.7211   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    5.7843    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    7.1293   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    7.5330   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    8.7445   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    9.5758   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   10.8103   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    9.1817   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   10.0531   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    7.9589   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.8716   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.5672   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.6426    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -0.4043   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -0.7825   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5481   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.6452   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.2368   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -2.8306   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.6755   -3.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2307   -4.3965   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -2.2236   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.6323    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -3.0377    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -4.3636    1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -4.5378    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798   -3.8380    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -3.1778    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -2.8824    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -3.5418    3.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -2.1232    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -1.1056    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -3.1921   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -4.4426   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -5.3014    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -6.6101    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -4.9151   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9400   -3.2980   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -0.8937   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.6103   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.6839    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.0477    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.4618    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.8237    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    3.2578    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.7793    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    4.7632   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    4.9409   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    5.6341    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.8081    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    6.8756   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    9.0315   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   11.1445   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    9.8664   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    7.6457    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    2.1793   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.3283   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.9711    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   47                                                            
CONECT    3    6   17                                                       
CONECT    4    7   16                                                       
CONECT    5    8   16                                                       
CONECT    6    3   18                                                       
CONECT    7    4   19                                                       
CONECT    8    5   24                                                       
CONECT    9   10   17                                                       
CONECT   10    9   48                                                       
CONECT   11   17   20                                                       
CONECT   12   16   22                                                       
CONECT   13   23   36                                                       
CONECT   14   21   49                                                       
CONECT   15    1   25   50                                                  
CONECT   16    4    5   12                                                  
CONECT   17    3    9   11                                                  
CONECT   18    6   20   37                                                  
CONECT   19    7   22   38                                                  
CONECT   20   11   18   39                                                  
CONECT   21   14   26   40                                                  
CONECT   22   12   19   47                                                  
CONECT   23   13   30   51                                                  
CONECT   24    8   41   52                                                  
CONECT   25   15   27   42                                                  
CONECT   26   21   28   43                                                  
CONECT   27   25   32   44                                                  
CONECT   28   26   33   45                                                  
CONECT   29   31   34   46                                                  
CONECT   30   23   31   52                                                  
CONECT   31   29   30   53                                                  
CONECT   32   27   35   54                                                  
CONECT   33   28   49   54                                                  
CONECT   34   29   48   51                                                  
CONECT   35   32   50   53                                                  
CONECT   36   13                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47    2   22                                                       
CONECT   48   10   34                                                       
CONECT   49   14   33                                                       
CONECT   50   15   35                                                       
CONECT   51   23   34                                                       
CONECT   52   24   30                                                       
CONECT   53   31   35                                                       
CONECT   54   32   33                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0040342
HETATM    1  C1  UNL     1       1.815  -5.221  -0.095  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.107  -5.707   0.160  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.199  -4.876  -0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.977  -3.568  -0.481  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.977  -2.685  -0.694  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.925  -1.294  -1.027  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.032  -0.444  -0.664  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.897  -0.681   0.170  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.506  -1.672   0.773  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.019   0.436   0.365  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.875   0.336   1.157  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.818   1.423   2.210  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.116   1.480   2.985  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.866   2.310   4.096  1.00  0.00           O  
HETATM   15  O5  UNL     1       0.362   2.617   1.761  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.503   2.940   0.458  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.737   3.456   0.103  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.755   4.721  -0.364  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.252   5.784   0.568  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.322   7.129  -0.069  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.204   7.533  -0.771  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.132   8.745  -1.407  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.220   9.576  -1.334  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.190  10.810  -1.963  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.334   9.182  -0.639  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.416  10.053  -0.589  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.396   7.959  -0.001  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.155   1.872  -0.549  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.259   1.567  -1.342  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.311   0.643   0.229  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.548  -0.404  -0.626  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.892  -0.783  -0.548  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.470  -0.548  -1.767  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.035  -1.645  -2.370  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.363  -1.237  -3.812  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.124  -2.831  -2.454  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.267  -2.675  -3.554  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.307  -3.053  -1.202  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.231  -4.396  -0.884  1.00  0.00           O  
HETATM   40  C27 UNL     1      -1.933  -2.224  -0.108  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.236  -2.632   0.167  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.434  -3.038   1.465  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.857  -4.364   1.524  1.00  0.00           O  
HETATM   44  C29 UNL     1      -4.994  -4.538   0.746  1.00  0.00           C  
HETATM   45  C30 UNL     1      -6.180  -3.838   1.339  1.00  0.00           C  
HETATM   46  O16 UNL     1      -6.911  -3.178   0.344  1.00  0.00           O  
HETATM   47  C31 UNL     1      -5.747  -2.882   2.431  1.00  0.00           C  
HETATM   48  O17 UNL     1      -5.536  -3.542   3.625  1.00  0.00           O  
HETATM   49  C32 UNL     1      -4.516  -2.123   2.052  1.00  0.00           C  
HETATM   50  O18 UNL     1      -4.856  -1.106   1.173  1.00  0.00           O  
HETATM   51  C33 UNL     1       6.279  -3.192  -0.433  1.00  0.00           C  
HETATM   52  C34 UNL     1       6.541  -4.443  -0.003  1.00  0.00           C  
HETATM   53  C35 UNL     1       5.489  -5.301   0.202  1.00  0.00           C  
HETATM   54  O19 UNL     1       5.644  -6.610   0.645  1.00  0.00           O  
HETATM   55  H1  UNL     1       1.685  -4.915  -1.161  1.00  0.00           H  
HETATM   56  H2  UNL     1       1.575  -4.395   0.584  1.00  0.00           H  
HETATM   57  H3  UNL     1       1.107  -6.062   0.116  1.00  0.00           H  
HETATM   58  H4  UNL     1       2.940  -3.298  -0.746  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.773  -0.894  -1.696  1.00  0.00           H  
HETATM   60  H6  UNL     1       4.180   0.610  -1.062  1.00  0.00           H  
HETATM   61  H7  UNL     1       0.785  -0.684   1.573  1.00  0.00           H  
HETATM   62  H8  UNL     1       0.057   1.048   2.961  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.276   0.462   3.415  1.00  0.00           H  
HETATM   64  H10 UNL     1       2.964   1.824   2.397  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.883   3.258   3.870  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.233   3.779   0.252  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.088   4.763  -1.276  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.770   4.941  -0.753  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.242   5.634   0.928  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.949   5.808   1.440  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.674   6.876  -0.836  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.741   9.032  -1.942  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.402  11.145  -2.483  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.271   9.866  -0.113  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.273   7.646   0.549  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.649   2.179  -1.264  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.874   2.328  -1.455  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.198   0.971   0.798  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.419  -0.122   0.198  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.035  -1.906  -1.924  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.436  -1.249  -4.421  1.00  0.00           H  
HETATM   82  H28 UNL     1      -3.721  -0.191  -3.742  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.139  -1.927  -4.234  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.738  -3.740  -2.613  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.008  -3.560  -3.898  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.296  -2.669  -1.393  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.545  -4.525   0.047  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.284  -2.303   0.788  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.495  -2.954   2.040  1.00  0.00           H  
HETATM   90  H36 UNL     1      -4.781  -4.083  -0.254  1.00  0.00           H  
HETATM   91  H37 UNL     1      -5.217  -5.625   0.655  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.842  -4.593   1.830  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.607  -3.815   0.038  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.576  -2.142   2.535  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.335  -3.411   4.218  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.100  -1.669   2.964  1.00  0.00           H  
HETATM   97  H43 UNL     1      -5.838  -0.935   1.134  1.00  0.00           H  
HETATM   98  H44 UNL     1       7.128  -2.523  -0.592  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.548  -4.826   0.196  1.00  0.00           H  
HETATM  100  H46 UNL     1       6.566  -6.994   0.839  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   58
CONECT    5    6   51   51
CONECT    6    7    7   59
CONECT    7    8   60
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   30   61
CONECT   12   13   15   62
CONECT   13   14   63   64
CONECT   14   65
CONECT   15   16
CONECT   16   17   28   66
CONECT   17   18
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   21   27
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73
CONECT   25   26   27   27
CONECT   26   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   40   79
CONECT   33   34
CONECT   34   35   36   80
CONECT   35   81   82   83
CONECT   36   37   38   84
CONECT   37   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41   88
CONECT   41   42
CONECT   42   43   49   89
CONECT   43   44
CONECT   44   45   90   91
CONECT   45   46   47   92
CONECT   46   93
CONECT   47   48   49   94
CONECT   48   95
CONECT   49   50   96
CONECT   50   97
CONECT   51   52   98
CONECT   52   53   53   99
CONECT   53   54
CONECT   54  100
END

HMDB0040342
     RDKit          3D
Leonoside A
100104  0  0  0  0  0  0  0  0999 V2000
    1.8150   -5.2206   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -5.7070    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -4.8757   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -3.5683   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -2.6853   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -1.2940   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.4444   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.6811    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.6720    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.4358    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.3356    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.4225    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.4797    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.3103    4.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.6170    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    2.9399    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    3.4563    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    4.7211   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    5.7843    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    7.1293   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    7.5330   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    8.7445   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    9.5758   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   10.8103   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    9.1817   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   10.0531   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    7.9589   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.8716   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.5672   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.6426    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -0.4043   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -0.7825   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5481   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.6452   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.2368   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -2.8306   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.6755   -3.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -3.0529   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -4.3965   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -2.2236   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.6323    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -3.0377    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -4.3636    1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -4.5378    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798   -3.8380    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -3.1778    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -2.8824    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -3.5418    3.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -2.1232    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -1.1056    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -3.1921   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -4.4426   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -5.3014    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -6.6101    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -4.9151   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.3948    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -6.0622    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -3.2980   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -0.8937   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.6103   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.6839    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.0477    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.4618    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.8237    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    3.2578    3.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.7793    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    4.7632   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    4.9409   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    5.6341    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.8081    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    6.8756   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    9.0315   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   11.1445   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    9.8664   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    7.6457    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    2.1793   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.3283   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.9711    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.1221    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -1.9057   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.2491   -4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.1913   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -1.9268   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.7402   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.5598   -3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -2.6693   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -4.5252    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.3031    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -2.9544    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.0828   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -5.6248    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -4.5931    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6067   -3.8154    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -2.1419    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -3.4105    4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.6686    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380   -0.9351    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277   -2.5226   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483   -4.8265    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -6.9935    0.8386 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53  3  1  0
 30 11  1  0
 40 32  1  0
 49 42  1  0
 27 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 32 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 49 96  1  0
 50 97  1  0
 51 98  1  0
 52 99  1  0
 54100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Stachyoside b	HMDB
Stachyoside C	HMDB
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
beta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside	MeSH

Chemical Formula

C₃₅H₄₆O₁₉

Average Molecular Weight

770.7283

Monoisotopic Molecular Weight

770.26332929

IUPAC Name

4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

140147-66-6

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5-

InChI Key

ZPJGTPAAEPXBQT-YVMONPNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Tyrosol derivative
Phenol ether
Phenoxy compound
Styrene
Anisole
Catechol
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040342)
Cytoplasm (HMDB: HMDB0040342)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040342)

Source

Exogenous

Food

Food (HMDB: HMDB0040342)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040342)

Not Available

Nutrient (HMDB: HMDB0040342)

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	100.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.18	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.34 m³·mol⁻¹	ChemAxon
Polarizability	74.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	265.463	30932474
DeepCCS	[M-H]-	263.534	30932474
DeepCCS	[M-2H]-	296.774	30932474
DeepCCS	[M+Na]+	271.314	30932474
AllCCS	[M+H]+	259.6	32859911
AllCCS	[M+H-H2O]+	259.5	32859911
AllCCS	[M+NH4]+	259.7	32859911
AllCCS	[M+Na]+	259.7	32859911
AllCCS	[M-H]-	245.2	32859911
AllCCS	[M+Na-2H]-	249.2	32859911
AllCCS	[M+HCOO]-	253.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leonoside A	COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1	6775.8	Standard polar	33892256
Leonoside A	COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1	5715.7	Standard non polar	33892256
Leonoside A	COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1	6353.8	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 - Leonoside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside A GC-MS (TBDMS_1_10) - 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 - Leonoside A 10V, Positive-QTOF	splash10-0fgc-0900615500-e15d93fc5d93cb807478	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 20V, Positive-QTOF	splash10-002u-0901502000-9c9d29dbe83364f820fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 40V, Positive-QTOF	splash10-002v-0912501100-c8171a3a273050403021	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 10V, Negative-QTOF	splash10-0gbc-1910426400-c5f94b1963cc76aa2ccd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 20V, Negative-QTOF	splash10-0005-0922302100-965ce537c7aed24f8010	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 40V, Negative-QTOF	splash10-0007-3911200000-d5dafc48be0b482448ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 10V, Negative-QTOF	splash10-014i-0100003900-03b5a7689ab3271cc454	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 20V, Negative-QTOF	splash10-01c0-1910005800-05e0a0445e31ef69dd34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 40V, Negative-QTOF	splash10-00us-0910021300-5f937b7cb07c1ec78366	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 10V, Positive-QTOF	splash10-00di-0500001900-67048a63ddee3d2e89e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 20V, Positive-QTOF	splash10-007c-0700103900-013cc3919c1f016b5b10	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside A 40V, Positive-QTOF	splash10-00ri-1900000100-f6a66559b7c695ee82fa	2021-09-25	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

FDB020067

KNApSAcK ID

C00051235

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

131752796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Leonoside A (HMDB0040342)

MOL for HMDB0040342 (Leonoside A)

3D MOL for HMDB0040342 (Leonoside A)

3D SDF for HMDB0040342 (Leonoside A)

3D-SDF for HMDB0040342 (Leonoside A)

PDB for HMDB0040342 (Leonoside A)

3D PDB for HMDB0040342 (Leonoside A)

SMILES for HMDB0040342 (Leonoside A)

INCHI for HMDB0040342 (Leonoside A)

Structure for HMDB0040342 (Leonoside A)

3D Structure for HMDB0040342 (Leonoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra