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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:13 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040771

Secondary Accession Numbers

HMDB40771

Metabolite Identification

Common Name

Betavulgaroside II

Description

Betavulgaroside II belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Betavulgaroside II.

Structure

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


  Mrv0541 05061312072D          

 56 62  0  0  0  0            999 V2000
    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752   -3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999   -3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -3.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937   -2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  8  2  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 14  1  0  0  0  0
 35 18  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  1  0  0  0  0
 36 24  1  0  0  0  0
 37  5  1  0  0  0  0
 37 12  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38  6  1  0  0  0  0
 38 15  1  0  0  0  0
 38 20  1  0  0  0  0
 39  7  1  0  0  0  0
 39 13  1  0  0  0  0
 39 23  1  0  0  0  0
 39 38  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 40 21  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 25  2  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 30  2  0  0  0  0
 46 30  1  0  0  0  0
 47 32  2  0  0  0  0
 48 32  1  0  0  0  0
 49 33  2  0  0  0  0
 50 33  1  0  0  0  0
 51 41  1  0  0  0  0
 52 19  1  0  0  0  0
 52 34  1  0  0  0  0
 53 24  1  0  0  0  0
 53 31  1  0  0  0  0
 54 29  1  0  0  0  0
 54 31  1  0  0  0  0
 55 27  1  0  0  0  0
 55 34  1  0  0  0  0
 56 28  1  0  0  0  0
 56 41  1  0  0  0  0
M  END

HMDB0040771
     RDKit          3D
Betavulgaroside II
116122  0  0  0  0  0  0  0  0999 V2000
   -9.2111   -0.7928   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    0.2008   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1083    1.5711   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -0.0764    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    0.7365    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.2228    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.8712    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -0.8272    4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -1.9576    3.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    1.2325    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6841    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.6724    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    1.2054   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.5983    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.7943    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0942    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7873   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.9515   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.5285   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.9386   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -1.6075    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.6779   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.1067   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.4605   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    0.6865   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    0.5092   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.2363   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    0.0472   -4.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.1783   -4.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824   -0.5105   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -0.0801   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2932   -0.5212   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -1.7700   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886    0.4671   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1286    1.6592   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6894    0.0954   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -0.6624    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    0.6068    1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    0.9756    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    2.3405    2.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    2.9976    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    2.9608    4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -1.3868    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.5930    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.1729    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -2.5067   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.3960   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.7842   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.3819   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.3948   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.1040    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.4921    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.2513    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2237    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -0.4483    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    0.2255   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1965   -0.9822   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4193   -0.3389   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419   -1.7458   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4532    1.6472   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9974    1.7677    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628    2.3827   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8704   -1.1408    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8547    0.3265    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9176    1.7805    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    0.7417    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996   -2.8028    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    0.9498    3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.1547    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    2.5231    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    2.2304    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    2.2389   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.3856   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.5340   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.6897    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.4122    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.9109   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.5826   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.7430   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -2.2798   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.1235   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.0905    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.9682   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2575    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.5744    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -1.2800   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.1453   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4991   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.6045   -4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.4782   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530   -2.0725   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0072   -0.3544   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -1.1799    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.9466    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    0.2223    3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    3.8796    3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.4192    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -1.1342    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1107    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.5865   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.0149   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.8328   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.1069   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.6370   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.7358   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.9779   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.0297    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312072D          

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M  END
> <DATABASE_ID>
HMDB0040771

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)

> <INCHI_KEY>
JZICHZJWNUYONS-UHFFFAOYSA-N

> <FORMULA>
C41H60O15

> <MOLECULAR_WEIGHT>
792.9061

> <EXACT_MASS>
792.39322125

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
84.2080945695557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.668331031999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.954155656841155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.262698273507531

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955565466018151

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999992

> <JCHEM_REFRACTIVITY>
192.6766000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040771
     RDKit          3D
Betavulgaroside II
116122  0  0  0  0  0  0  0  0999 V2000
   -9.2111   -0.7928   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    0.2008   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1083    1.5711   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -0.0764    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    0.7365    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.2228    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.8712    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -0.8272    4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -1.9576    3.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    1.2325    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6841    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.6724    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    1.2054   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.5983    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.7943    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0942    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7873   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.9515   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.5285   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.9386   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -1.6075    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.6779   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.1067   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.4605   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    0.6865   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    0.5092   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0936    0.0472   -4.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8297   -1.7700   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886    0.4671   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0194    0.9756    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    2.3405    2.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    2.9976    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    2.9608    4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -1.3868    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.5930    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.1729    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -2.5067   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.3960   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.7842   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.3819   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.3948   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.1040    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.4921    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6886    0.5340   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4590   -2.4122    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.9109   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1048   -0.7430   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -2.2798   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.1235   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.0905    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.9682   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2575    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.5744    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -1.2800   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.1453   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4991   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.6045   -4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.4782   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530   -2.0725   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0072   -0.3544   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -1.1799    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.9466    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    0.2223    3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    3.8796    3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.4192    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -1.1342    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1107    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.5865   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.0149   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.8328   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.1069   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.6370   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.7358   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.9779   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.0297    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4765    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.9826    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    2.2662    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.6164    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.8260    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7619   -1.4670    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220    1.2597   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -0.4453   -1.1872 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       3.499  -2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.016   3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.222   3.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.021  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.561  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.674  -6.081   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.711  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.941  -4.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.331  -0.564   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      26.331  -3.231   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.226  -6.608   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.853  -7.071   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.388  -5.092   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      23.251  -3.231   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   13   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   37                                                       
CONECT   13   10   39                                                       
CONECT   14   16   35                                                       
CONECT   15   17   38                                                       
CONECT   16   14   40                                                       
CONECT   17   15   40                                                       
CONECT   18   21   35                                                       
CONECT   19   25   52                                                       
CONECT   20    8   21   38                                                  
CONECT   21   18   20   40                                                  
CONECT   22   10   36   37                                                  
CONECT   23    9   37   39                                                  
CONECT   24   11   36   53                                                  
CONECT   25   19   42   43                                                  
CONECT   26   27   31   44                                                  
CONECT   27   26   28   55                                                  
CONECT   28   27   29   56                                                  
CONECT   29   28   30   54                                                  
CONECT   30   29   45   46                                                  
CONECT   31   26   53   54                                                  
CONECT   32   40   47   48                                                  
CONECT   33   41   49   50                                                  
CONECT   34   41   52   55                                                  
CONECT   35    1    2   14   18                                             
CONECT   36    3    4   22   24                                             
CONECT   37    5   12   22   23                                             
CONECT   38    6   15   20   39                                             
CONECT   39    7   13   23   38                                             
CONECT   40   16   17   21   32                                             
CONECT   41   33   34   51   56                                             
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
CONECT   47   32                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   33                                                            
CONECT   51   41                                                            
CONECT   52   19   34                                                       
CONECT   53   24   31                                                       
CONECT   54   29   31                                                       
CONECT   55   27   34                                                       
CONECT   56   28   41                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0040771
HETATM    1  C1  UNL     1      -9.211  -0.793  -0.969  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.499   0.201  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.108   1.571  -0.395  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.834  -0.076   1.364  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.899   0.737   2.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.475   0.223   2.176  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.416  -0.871   3.213  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.658  -0.827   4.209  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.242  -1.958   3.036  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.459   1.233   2.539  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.519   1.684   1.473  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.015   0.672   0.532  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.138   1.205  -0.881  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.830  -0.598   0.601  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.306  -1.794   0.476  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.863  -2.094   0.253  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.247  -0.787  -0.241  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.862  -0.952  -0.749  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.992  -1.529  -2.178  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.005  -1.939  -0.003  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.415  -1.608   0.161  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.046  -0.678  -0.816  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.189  -0.107  -0.249  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.366  -0.461  -0.874  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.968   0.686  -1.366  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.182   0.509  -1.959  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.072   0.236  -3.427  1.00  0.00           C  
HETATM   28  O5  UNL     1       7.094   0.047  -4.132  1.00  0.00           O  
HETATM   29  O6  UNL     1       4.850   0.178  -4.082  1.00  0.00           O  
HETATM   30  C24 UNL     1       7.082  -0.510  -1.289  1.00  0.00           C  
HETATM   31  O7  UNL     1       8.372  -0.080  -1.447  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.293  -0.521  -0.536  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.830  -1.770  -0.868  1.00  0.00           O  
HETATM   34  C26 UNL     1      10.389   0.467  -0.491  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.129   1.659  -0.228  1.00  0.00           O  
HETATM   36  O10 UNL     1      11.689   0.095  -0.733  1.00  0.00           O  
HETATM   37  C27 UNL     1       8.742  -0.662   0.865  1.00  0.00           C  
HETATM   38  O11 UNL     1       8.393   0.607   1.312  1.00  0.00           O  
HETATM   39  C28 UNL     1       9.019   0.976   2.486  1.00  0.00           C  
HETATM   40  C29 UNL     1       8.588   2.341   2.869  1.00  0.00           C  
HETATM   41  O12 UNL     1       7.771   2.998   2.171  1.00  0.00           O  
HETATM   42  O13 UNL     1       9.072   2.961   4.028  1.00  0.00           O  
HETATM   43  O14 UNL     1       7.524  -1.387   0.841  1.00  0.00           O  
HETATM   44  C30 UNL     1       6.637  -0.593   0.160  1.00  0.00           C  
HETATM   45  C31 UNL     1       5.236  -1.173   0.134  1.00  0.00           C  
HETATM   46  O15 UNL     1       5.325  -2.507  -0.255  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.196   0.396  -1.376  1.00  0.00           C  
HETATM   48  C33 UNL     1       1.774   1.784  -1.037  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.296   0.382  -2.919  1.00  0.00           C  
HETATM   50  C35 UNL     1      -0.214   0.395  -0.912  1.00  0.00           C  
HETATM   51  C36 UNL     1      -0.277   1.104   0.418  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.717   1.492   0.710  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.546   0.251   0.760  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.514  -0.224   2.205  1.00  0.00           C  
HETATM   55  C40 UNL     1      -6.275  -0.448   0.846  1.00  0.00           C  
HETATM   56  C41 UNL     1      -7.003   0.226  -0.294  1.00  0.00           C  
HETATM   57  H1  UNL     1     -10.196  -0.982  -0.511  1.00  0.00           H  
HETATM   58  H2  UNL     1      -9.419  -0.339  -1.978  1.00  0.00           H  
HETATM   59  H3  UNL     1      -8.642  -1.746  -1.061  1.00  0.00           H  
HETATM   60  H4  UNL     1      -9.453   1.647  -1.428  1.00  0.00           H  
HETATM   61  H5  UNL     1      -9.997   1.768   0.268  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.363   2.383  -0.154  1.00  0.00           H  
HETATM   63  H7  UNL     1      -8.870  -1.141   1.588  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.855   0.326   1.541  1.00  0.00           H  
HETATM   65  H9  UNL     1      -7.918   1.780   1.796  1.00  0.00           H  
HETATM   66  H10 UNL     1      -8.232   0.742   3.279  1.00  0.00           H  
HETATM   67  H11 UNL     1      -7.000  -2.803   2.550  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.898   0.950   3.482  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.023   2.155   2.885  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.035   2.523   0.913  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.680   2.230   1.997  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.604   2.239  -0.875  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.164   1.386  -1.384  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.689   0.534  -1.557  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.951  -2.690   0.534  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.459  -2.412   1.225  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.705  -2.911  -0.481  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.899  -0.583  -1.150  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.105  -0.743  -2.921  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.213  -2.280  -2.381  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.957  -2.124  -2.237  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.464  -2.090   0.997  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.115  -2.968  -0.471  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.645  -1.257   1.189  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.010  -2.574   0.096  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.453  -1.280  -1.688  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.120  -1.145  -1.710  1.00  0.00           H  
HETATM   88  H32 UNL     1       6.719   1.499  -1.883  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.472  -0.605  -4.560  1.00  0.00           H  
HETATM   90  H34 UNL     1       6.876  -1.478  -1.803  1.00  0.00           H  
HETATM   91  H35 UNL     1      10.353  -2.072  -0.057  1.00  0.00           H  
HETATM   92  H36 UNL     1      12.007  -0.354  -1.587  1.00  0.00           H  
HETATM   93  H37 UNL     1       9.467  -1.180   1.493  1.00  0.00           H  
HETATM   94  H38 UNL     1      10.124   0.947   2.414  1.00  0.00           H  
HETATM   95  H39 UNL     1       8.734   0.222   3.269  1.00  0.00           H  
HETATM   96  H40 UNL     1       9.505   3.880   3.857  1.00  0.00           H  
HETATM   97  H41 UNL     1       6.586   0.419   0.590  1.00  0.00           H  
HETATM   98  H42 UNL     1       4.806  -1.134   1.133  1.00  0.00           H  
HETATM   99  H43 UNL     1       5.532  -3.111   0.498  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.036   2.586  -1.276  1.00  0.00           H  
HETATM  101  H45 UNL     1       2.625   2.015  -1.749  1.00  0.00           H  
HETATM  102  H46 UNL     1       2.217   1.833  -0.044  1.00  0.00           H  
HETATM  103  H47 UNL     1       0.624   1.107  -3.369  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.253  -0.637  -3.317  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.332   0.736  -3.121  1.00  0.00           H  
HETATM  106  H50 UNL     1      -0.820   0.978  -1.639  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.286   2.030   0.490  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.025   0.476   1.279  1.00  0.00           H  
HETATM  109  H53 UNL     1      -1.674   1.983   1.723  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.003   2.266   0.014  1.00  0.00           H  
HETATM  111  H55 UNL     1      -1.529  -0.616   2.519  1.00  0.00           H  
HETATM  112  H56 UNL     1      -3.367  -0.826   2.504  1.00  0.00           H  
HETATM  113  H57 UNL     1      -2.602   0.726   2.819  1.00  0.00           H  
HETATM  114  H58 UNL     1      -6.762  -1.467   0.924  1.00  0.00           H  
HETATM  115  H59 UNL     1      -6.722   1.260  -0.458  1.00  0.00           H  
HETATM  116  H60 UNL     1      -6.832  -0.445  -1.187  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   56
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   10   55
CONECT    7    8    8    9
CONECT    9   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   14   53
CONECT   13   72   73   74
CONECT   14   15   15   55
CONECT   15   16   75
CONECT   16   17   76   77
CONECT   17   18   53   78
CONECT   18   19   20   50
CONECT   19   79   80   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   47   86
CONECT   23   24
CONECT   24   25   45   87
CONECT   25   26
CONECT   26   27   30   88
CONECT   27   28   28   29
CONECT   29   89
CONECT   30   31   44   90
CONECT   31   32
CONECT   32   33   34   37
CONECT   33   91
CONECT   34   35   35   36
CONECT   36   92
CONECT   37   38   43   93
CONECT   38   39
CONECT   39   40   94   95
CONECT   40   41   41   42
CONECT   42   96
CONECT   43   44
CONECT   44   45   97
CONECT   45   46   98
CONECT   46   99
CONECT   47   48   49   50
CONECT   48  100  101  102
CONECT   49  103  104  105
CONECT   50   51  106
CONECT   51   52  107  108
CONECT   52   53  109  110
CONECT   53   54
CONECT   54  111  112  113
CONECT   55   56  114
CONECT   56  115  116
END

HMDB0040771
     RDKit          3D
Betavulgaroside II
116122  0  0  0  0  0  0  0  0999 V2000
   -9.2111   -0.7928   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    0.2008   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1083    1.5711   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -0.0764    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    0.7365    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.2228    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.8712    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -0.8272    4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -1.9576    3.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    1.2325    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6841    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.6724    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    1.2054   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.5983    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.7943    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0942    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7873   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.9515   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.5285   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.9386   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -1.6075    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.6779   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.1067   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.4605   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    0.6865   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    0.5092   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.2363   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    0.0472   -4.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.1783   -4.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824   -0.5105   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -0.0801   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2932   -0.5212   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -1.7700   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886    0.4671   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1286    1.6592   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6894    0.0954   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -0.6624    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    0.6068    1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    0.9756    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    2.3405    2.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    2.9976    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    2.9608    4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -1.3868    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.5930    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.1729    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -2.5067   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.3960   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.7842   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.3819   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.3948   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.1040    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.4921    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.2513    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2237    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -0.4483    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    0.2255   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1965   -0.9822   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4193   -0.3389   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419   -1.7458   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4532    1.6472   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9974    1.7677    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628    2.3827   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8704   -1.1408    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8547    0.3265    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9176    1.7805    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    0.7417    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996   -2.8028    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    0.9498    3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.1547    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    2.5231    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    2.2304    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    2.2389   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.3856   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.5340   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.6897    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.4122    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.9109   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.5826   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.7430   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -2.2798   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.1235   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.0905    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.9682   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2575    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.5744    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -1.2800   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.1453   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4991   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.6045   -4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.4782   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530   -2.0725   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0072   -0.3544   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -1.1799    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.9466    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    0.2223    3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    3.8796    3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.4192    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -1.1342    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1107    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.5865   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.0149   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.8328   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.1069   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.6370   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.7358   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.9779   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.0297    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4765    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.9826    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    2.2662    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.6164    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.8260    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.7260    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -1.4670    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220    1.2597   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -0.4453   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylate	HMDB

Chemical Formula

C₄₁H₆₀O₁₅

Average Molecular Weight

792.9061

Monoisotopic Molecular Weight

792.39322125

IUPAC Name

7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

Traditional Name

7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

CAS Registry Number

168010-05-7

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)

InChI Key

JZICHZJWNUYONS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Pyranodioxin
Para-dioxane
Alpha-hydroxy acid
Hydroxy acid
Pyran
Oxane
Monosaccharide
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040771)

Source

Endogenous

Endogenous (HMDB: HMDB0040771)

Plant

Plant (HMDB: HMDB0040771)

Animal

Animal (HMDB: HMDB0040771)

Exogenous

Food

Food (HMDB: HMDB0040771)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0040771)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040771)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040771)

Lipid metabolism pathway (HMDB: HMDB0040771)

Cellular process

Cell signaling (HMDB: HMDB0040771)

Biochemical process

Lipid transport (HMDB: HMDB0040771)

Role

Biological role

Energy source (HMDB: HMDB0040771)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040771)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 174 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.4e-05 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	0.0043 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.67	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	235.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.68 m³·mol⁻¹	ChemAxon
Polarizability	84.21 Å³	ChemAxon
Number of Rings	7	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-2H]-	299.661	30932474
DeepCCS	[M+Na]+	273.593	30932474
AllCCS	[M+H]+	270.9	32859911
AllCCS	[M+H-H2O]+	270.8	32859911
AllCCS	[M+NH4]+	271.0	32859911
AllCCS	[M+Na]+	271.1	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	244.5	32859911
AllCCS	[M+HCOO]-	250.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betavulgaroside II	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4417.1	Standard polar	33892256
Betavulgaroside II	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4962.6	Standard non polar	33892256
Betavulgaroside II	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5876.7	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 - Betavulgaroside II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	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 - Betavulgaroside II 10V, Positive-QTOF	splash10-0a6r-2000800900-1a5c695efe9deefdaaa7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 20V, Positive-QTOF	splash10-0a6r-7001900100-18bf0766f2b8cc6b2e3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 40V, Positive-QTOF	splash10-0a4i-1103900000-9ac928bbe888a1db1c58	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 10V, Negative-QTOF	splash10-05dj-1000201900-f9a11bccfa7068084983	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 20V, Negative-QTOF	splash10-0a4i-2000933300-f21d05693dae2405ea5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 40V, Negative-QTOF	splash10-0a4i-2300910000-52f0f30d8ec7c2d27947	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 10V, Positive-QTOF	splash10-0006-0001200900-e218a9668252975f6fb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 20V, Positive-QTOF	splash10-000f-2495602800-2a9d0e9a02f171b4ec7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 40V, Positive-QTOF	splash10-074r-0840209400-0810857f86298c6290c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 10V, Negative-QTOF	splash10-004l-4000000900-24847f8765211408c7e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 20V, Negative-QTOF	splash10-05du-9100005200-abf44929b07c30245656	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside II 40V, Negative-QTOF	splash10-056r-9300015100-220377bdef70cdfe2083	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020587

KNApSAcK ID

C00054616

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

78422615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886241

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Betavulgaroside II (HMDB0040771)

MOL for HMDB0040771 (Betavulgaroside II)

3D MOL for HMDB0040771 (Betavulgaroside II)

3D SDF for HMDB0040771 (Betavulgaroside II)

3D-SDF for HMDB0040771 (Betavulgaroside II)

PDB for HMDB0040771 (Betavulgaroside II)

3D PDB for HMDB0040771 (Betavulgaroside II)

SMILES for HMDB0040771 (Betavulgaroside II)

INCHI for HMDB0040771 (Betavulgaroside II)

Structure for HMDB0040771 (Betavulgaroside II)

3D Structure for HMDB0040771 (Betavulgaroside II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra