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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:27 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040343

Secondary Accession Numbers

HMDB40343

Metabolite Identification

Common Name

Leonoside B

Description

Leonoside B 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 B has been detected, but not quantified in, root vegetables. This could make leonoside b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Leonoside B.

Structure

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


  Mrv0541 05061311462D          

 55 59  0  0  0  0            999 V2000
    4.2868   -4.9500    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   -1.6500    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 14  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 25  2  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47  2  1  0  0  0  0
 47 22  1  0  0  0  0
 48  3  1  0  0  0  0
 48 23  1  0  0  0  0
 49 11  1  0  0  0  0
 49 35  1  0  0  0  0
 50 15  1  0  0  0  0
 50 34  1  0  0  0  0
 51 16  1  0  0  0  0
 51 36  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 54 36  1  0  0  0  0
 55 33  1  0  0  0  0
 55 34  1  0  0  0  0
M  END

HMDB0040343
     RDKit          3D
Leonoside B
103107  0  0  0  0  0  0  0  0999 V2000
   -2.2556   -3.2137    3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.8094    4.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.4715    4.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.4563    4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.8632    4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.2098    5.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    2.5898    5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    3.1076    4.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    3.1868    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    2.0430    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.9123    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.9691    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    1.6398    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.7784   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    0.0833    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.8263    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.1619    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -2.5651    1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -3.2460   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -3.2837   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -2.1513   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.9460   -2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.1518   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    0.0220   -4.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0828   -5.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.2192   -4.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -1.3107   -5.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -2.5243   -5.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -2.2651   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.9043    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    0.1545    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.0559   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.4022   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -2.2454   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -3.6463   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -1.8806   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -1.7885    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.5242   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.5837   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.4015   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.5168    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.7482    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.2978    1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    2.5627    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    3.4946    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    3.8160    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    2.8127    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0165    2.4787    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    1.5488    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    0.4837    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.1772    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    2.6885    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1434    5.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.1550    5.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.2053    6.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.7279    2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.8808    4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -4.3260    3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -0.6771    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.6467    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    3.2758    5.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.6980    6.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    4.1749    5.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.5725    5.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.1947    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.3758    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    2.0441    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    2.4932   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0949   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.4732    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -4.2964   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -4.3226   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.7559   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.1117   -3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.9628   -5.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -2.5408   -5.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -2.4322   -6.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -3.3990   -5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -3.2079   -3.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.1839   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.4831   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -2.2729    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -3.8020   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -4.3967   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -3.8117   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -2.6321   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -2.5041   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.1033   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.7805   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.4079   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    2.4166   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    3.1134    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    1.6691    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    4.4591    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    4.1581    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    3.5216   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144    2.9664    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.3269   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0096    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.0224    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.5421    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.4123    6.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -3.1559    6.3239 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
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M  END


  Mrv0541 05061311462D          

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M  END
> <DATABASE_ID>
HMDB0040343

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6-

> <INCHI_KEY>
ZIPURHYPGUGDEP-TWGQIWQCSA-N

> <FORMULA>
C36H48O19

> <MOLECULAR_WEIGHT>
784.7549

> <EXACT_MASS>
784.278979354

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.27812088581359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.029287231333332397

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.233897188096943

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626141002192764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167294

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
183.81850000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040343
     RDKit          3D
Leonoside B
103107  0  0  0  0  0  0  0  0999 V2000
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   -0.0944    1.2098    5.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7676    3.1868    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1658    1.9123    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5652    3.0224    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.5421    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4289   -3.1559    6.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4    7   17                                                       
CONECT    5    8   18                                                       
CONECT    6    9   17                                                       
CONECT    7    4   19                                                       
CONECT    8    5   22                                                       
CONECT    9    6   25                                                       
CONECT   10   11   18                                                       
CONECT   11   10   49                                                       
CONECT   12   18   20                                                       
CONECT   13   17   23                                                       
CONECT   14   24   37                                                       
CONECT   15   21   50                                                       
CONECT   16    1   26   51                                                  
CONECT   17    4    6   13                                                  
CONECT   18    5   10   12                                                  
CONECT   19    7   23   38                                                  
CONECT   20   12   22   39                                                  
CONECT   21   15   27   40                                                  
CONECT   22    8   20   47                                                  
CONECT   23   13   19   48                                                  
CONECT   24   14   31   52                                                  
CONECT   25    9   41   53                                                  
CONECT   26   16   28   42                                                  
CONECT   27   21   29   43                                                  
CONECT   28   26   33   44                                                  
CONECT   29   27   34   45                                                  
CONECT   30   32   35   46                                                  
CONECT   31   24   32   53                                                  
CONECT   32   30   31   54                                                  
CONECT   33   28   36   55                                                  
CONECT   34   29   50   55                                                  
CONECT   35   30   49   52                                                  
CONECT   36   33   51   54                                                  
CONECT   37   14                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47    2   22                                                       
CONECT   48    3   23                                                       
CONECT   49   11   35                                                       
CONECT   50   15   34                                                       
CONECT   51   16   36                                                       
CONECT   52   24   35                                                       
CONECT   53   25   31                                                       
CONECT   54   32   36                                                       
CONECT   55   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

COMPND    HMDB0040343
HETATM    1  C1  UNL     1      -2.256  -3.214   3.768  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.255  -2.809   4.667  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.888  -1.472   4.833  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.469  -0.456   4.138  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.079   0.863   4.328  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.094   1.210   5.219  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.324   2.590   5.425  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.543   3.108   4.801  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.768   3.187   3.488  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.804   2.043   2.771  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.166   1.912   2.388  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.429   0.969   1.457  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.145   1.640   0.287  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.485   0.778  -0.715  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.317   0.083   1.083  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.603  -0.826   0.054  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.579  -2.162   0.078  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.228  -2.565   1.263  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.835  -3.246  -0.811  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.168  -3.284  -2.048  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.355  -2.151  -2.884  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.775  -0.946  -2.793  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.125   0.152  -3.597  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.109   0.022  -4.541  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.481   1.083  -5.352  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.732  -1.219  -4.664  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.723  -1.311  -5.633  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.434  -2.524  -5.854  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.366  -2.265  -3.864  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.106   0.904   0.710  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.060   0.155   0.633  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.555  -0.056  -0.610  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.381  -1.402  -1.020  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.362  -2.245  -0.542  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.048  -3.646  -1.007  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.730  -1.881  -1.092  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.578  -1.789   0.002  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.655  -0.524  -1.786  1.00  0.00           C  
HETATM   39  O12 UNL     1      -1.843  -0.584  -2.891  1.00  0.00           O  
HETATM   40  C28 UNL     1      -1.950   0.402  -0.755  1.00  0.00           C  
HETATM   41  O13 UNL     1      -2.750   0.517   0.347  1.00  0.00           O  
HETATM   42  C29 UNL     1      -3.412   1.748   0.444  1.00  0.00           C  
HETATM   43  O14 UNL     1      -3.156   2.298   1.658  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.193   2.563   2.495  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.183   3.495   1.829  1.00  0.00           C  
HETATM   46  O15 UNL     1      -6.237   3.816   2.683  1.00  0.00           O  
HETATM   47  C32 UNL     1      -5.675   2.813   0.593  1.00  0.00           C  
HETATM   48  O16 UNL     1      -7.016   2.479   0.773  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.920   1.549   0.286  1.00  0.00           C  
HETATM   50  O17 UNL     1      -5.398   0.484   1.007  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.998   2.177   1.470  1.00  0.00           C  
HETATM   52  O18 UNL     1      -0.232   2.689   1.700  1.00  0.00           O  
HETATM   53  C35 UNL     1       0.490   0.143   5.924  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.114  -1.155   5.745  1.00  0.00           C  
HETATM   55  O19 UNL     1       0.698  -2.205   6.448  1.00  0.00           O  
HETATM   56  H1  UNL     1      -2.085  -2.728   2.794  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.262  -2.881   4.118  1.00  0.00           H  
HETATM   58  H3  UNL     1      -2.276  -4.326   3.653  1.00  0.00           H  
HETATM   59  H4  UNL     1      -2.252  -0.677   3.420  1.00  0.00           H  
HETATM   60  H5  UNL     1      -1.567   1.647   3.771  1.00  0.00           H  
HETATM   61  H6  UNL     1      -0.544   3.276   5.172  1.00  0.00           H  
HETATM   62  H7  UNL     1       0.484   2.698   6.560  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.716   4.175   5.239  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.408   2.572   5.348  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.530   1.195   3.401  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.288   0.376   1.954  1.00  0.00           H  
HETATM   67  H12 UNL     1       5.118   2.044   0.698  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.612   2.493  -0.125  1.00  0.00           H  
HETATM   69  H14 UNL     1       5.316   1.095  -1.149  1.00  0.00           H  
HETATM   70  H15 UNL     1       2.018  -0.473   2.018  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.734  -4.296  -0.364  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.318  -4.323  -2.490  1.00  0.00           H  
HETATM   73  H18 UNL     1       1.956  -0.756  -2.149  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.638   1.112  -3.497  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.000   1.963  -5.226  1.00  0.00           H  
HETATM   76  H21 UNL     1       7.236  -2.541  -5.074  1.00  0.00           H  
HETATM   77  H22 UNL     1       6.898  -2.432  -6.865  1.00  0.00           H  
HETATM   78  H23 UNL     1       5.780  -3.399  -5.838  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.873  -3.208  -3.994  1.00  0.00           H  
HETATM   80  H25 UNL     1       1.301   1.184  -0.375  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.060   0.483  -1.411  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.344  -2.273   0.580  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.032  -3.802  -1.194  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.427  -4.397  -0.270  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.567  -3.812  -1.966  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.073  -2.632  -1.795  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.269  -2.504  -0.070  1.00  0.00           H  
HETATM   88  H33 UNL     1      -3.643  -0.103  -1.950  1.00  0.00           H  
HETATM   89  H34 UNL     1      -2.387  -0.781  -3.708  1.00  0.00           H  
HETATM   90  H35 UNL     1      -1.971   1.408  -1.265  1.00  0.00           H  
HETATM   91  H36 UNL     1      -3.133   2.417  -0.406  1.00  0.00           H  
HETATM   92  H37 UNL     1      -3.813   3.113   3.402  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.750   1.669   2.855  1.00  0.00           H  
HETATM   94  H39 UNL     1      -4.711   4.459   1.551  1.00  0.00           H  
HETATM   95  H40 UNL     1      -7.017   4.158   2.217  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.647   3.522  -0.263  1.00  0.00           H  
HETATM   97  H42 UNL     1      -7.614   2.966   0.147  1.00  0.00           H  
HETATM   98  H43 UNL     1      -5.149   1.327  -0.799  1.00  0.00           H  
HETATM   99  H44 UNL     1      -6.131   0.010   0.545  1.00  0.00           H  
HETATM  100  H45 UNL     1       1.565   3.022   0.934  1.00  0.00           H  
HETATM  101  H46 UNL     1      -0.156   3.542   2.164  1.00  0.00           H  
HETATM  102  H47 UNL     1       1.262   0.412   6.624  1.00  0.00           H  
HETATM  103  H48 UNL     1       0.429  -3.156   6.324  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6    6   60
CONECT    6    7   53
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10
CONECT   10   11   51   65
CONECT   11   12
CONECT   12   13   15   66
CONECT   13   14   67   68
CONECT   14   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   71
CONECT   20   21   72
CONECT   21   22   22   29
CONECT   22   23   73
CONECT   23   24   24   74
CONECT   24   25   26
CONECT   25   75
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   76   77   78
CONECT   29   79
CONECT   30   31   51   80
CONECT   31   32
CONECT   32   33   40   81
CONECT   33   34
CONECT   34   35   36   82
CONECT   35   83   84   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   40   88
CONECT   39   89
CONECT   40   41   90
CONECT   41   42
CONECT   42   43   49   91
CONECT   43   44
CONECT   44   45   92   93
CONECT   45   46   47   94
CONECT   46   95
CONECT   47   48   49   96
CONECT   48   97
CONECT   49   50   98
CONECT   50   99
CONECT   51   52  100
CONECT   52  101
CONECT   53   54   54  102
CONECT   54   55
CONECT   55  103
END

HMDB0040343
     RDKit          3D
Leonoside B
103107  0  0  0  0  0  0  0  0999 V2000
   -2.2556   -3.2137    3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.8094    4.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.4715    4.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.4563    4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.8632    4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.2098    5.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    2.5898    5.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    3.1076    4.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    3.1868    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    2.0430    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.9123    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.9691    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    1.6398    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.7784   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    0.0833    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.8263    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.1619    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -2.5651    1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -3.2460   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -3.2837   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -2.1513   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.9460   -2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.1518   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    0.0220   -4.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0828   -5.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.2192   -4.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -1.3107   -5.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -2.5243   -5.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -2.2651   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.9043    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    0.1545    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.0559   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.4022   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -2.2454   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -3.6463   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -1.8806   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -1.7885    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.5242   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.5837   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    0.4015   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.5168    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.7482    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.2978    1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    2.5627    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    3.4946    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    3.8160    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    2.8127    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0165    2.4787    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    1.5488    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    0.4837    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.1772    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    2.6885    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1434    5.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.1550    5.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.2053    6.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.7279    2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.8808    4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -4.3260    3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -0.6771    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.6467    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    3.2758    5.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.6980    6.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    4.1749    5.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.5725    5.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.1947    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.3758    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    2.0441    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    2.4932   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0949   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.4732    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -4.2964   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -4.3226   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.7559   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.1117   -3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.9628   -5.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -2.5408   -5.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -2.4322   -6.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -3.3990   -5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -3.2079   -3.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.1839   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.4831   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -2.2729    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -3.8020   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -4.3967   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -3.8117   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -2.6321   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -2.5041   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.1033   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.7805   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.4079   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    2.4166   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    3.1134    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    1.6691    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    4.4591    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    4.1581    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    3.5216   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144    2.9664    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.3269   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0096    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    3.0224    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.5421    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.4123    6.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -3.1559    6.3239 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 15 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
 30 51  1  0
 51 52  1  0
  6 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 51 10  1  0
 29 21  1  0
 40 32  1  0
 49 42  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  5 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
 10 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
 42 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
 52101  1  0
 53102  1  0
 55103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₃₆H₄₈O₁₉

Average Molecular Weight

784.7549

Monoisotopic Molecular Weight

784.278979354

IUPAC Name

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

Traditional Name

CAS Registry Number

140147-67-7

SMILES

COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1

InChI Identifier

InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6-

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040343)
Cytoplasm (HMDB: HMDB0040343)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040343)

Source

Exogenous

Food

Food (HMDB: HMDB0040343)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040343)

Not Available

Nutrient (HMDB: HMDB0040343)

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	11.65 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	1.71 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.029	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.21 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	183.82 m³·mol⁻¹	ChemAxon
Polarizability	76.28 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]+	275.355	30932474
DeepCCS	[M-H]-	273.53	30932474
DeepCCS	[M-2H]-	306.816	30932474
DeepCCS	[M+Na]+	280.961	30932474
AllCCS	[M+H]+	263.4	32859911
AllCCS	[M+H-H2O]+	263.3	32859911
AllCCS	[M+NH4]+	263.4	32859911
AllCCS	[M+Na]+	263.4	32859911
AllCCS	[M-H]-	248.4	32859911
AllCCS	[M+Na-2H]-	252.6	32859911
AllCCS	[M+HCOO]-	257.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leonoside B	COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1	6745.3	Standard polar	33892256
Leonoside B	COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1	5688.2	Standard non polar	33892256
Leonoside B	COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1	6306.6	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 B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leonoside B GC-MS (TBDMS_1_9) - 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 B 10V, Positive-QTOF	splash10-000i-0900345500-f34e2a77591c8d344c9f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 20V, Positive-QTOF	splash10-0ktr-0901222000-bb1705329338d65db218	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 40V, Positive-QTOF	splash10-0550-0903421100-6e2be8d073800e097141	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 10V, Negative-QTOF	splash10-00lr-1910146500-84e63d17f41bba825025	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 20V, Negative-QTOF	splash10-000b-0913222100-ad012433c4086a093bf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 40V, Negative-QTOF	splash10-0007-4910010000-0a650dbc9b4f0a684ea1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 10V, Negative-QTOF	splash10-001i-0200105900-60bd5802c8a5abd6580d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 20V, Negative-QTOF	splash10-0019-1900014400-5690d66de5b5d2071b12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 40V, Negative-QTOF	splash10-001i-0900001200-a60af42d8eeafac5acd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 10V, Positive-QTOF	splash10-0fri-0900000300-96e07b37f2de5ba8faee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 20V, Positive-QTOF	splash10-0zia-0900010200-103fa6640b44600c11cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leonoside B 40V, Positive-QTOF	splash10-0f81-0900000200-436053a7050f38e5df58	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB020068

KNApSAcK ID

C00039615

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

131752797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882751

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 B (HMDB0040343)

MOL for HMDB0040343 (Leonoside B)

3D MOL for HMDB0040343 (Leonoside B)

3D SDF for HMDB0040343 (Leonoside B)

3D-SDF for HMDB0040343 (Leonoside B)

PDB for HMDB0040343 (Leonoside B)

3D PDB for HMDB0040343 (Leonoside B)

SMILES for HMDB0040343 (Leonoside B)

INCHI for HMDB0040343 (Leonoside B)

Structure for HMDB0040343 (Leonoside B)

3D Structure for HMDB0040343 (Leonoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra