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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:29:21 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035490

Secondary Accession Numbers

HMDB35490

Metabolite Identification

Common Name

25-Epiruizgenin 3-[4''-rhamnosylglucoside]

Description

25-Epiruizgenin 3-[4''-rhamnosylglucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 25-Epiruizgenin 3-[4''-rhamnosylglucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209002D          

 52 59  0  0  0  0            999 V2000
    0.1155    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
M  END

HMDB0035490
     RDKit          3D
25-Epiruizgenin 3-[4''-rhamnosylglucoside]
116123  0  0  0  0  0  0  0  0999 V2000
   12.2516    0.5417    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -0.4689   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    0.1381   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.4735   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -0.2155    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.0986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   -0.9770    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -1.2754    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.8018    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.5337    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.4275    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.7767    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.6262    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.1065    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -0.2247    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.5385    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    0.4983    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    0.8525    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.1805   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.1374    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.7018    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -0.6005    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419    0.7887    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026    0.9409    1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.0671   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9527   -0.3894   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -1.2581   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814   -1.2058   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7991   -0.5935   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1214   -0.1266   -2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9512    0.5911   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0080    1.5633   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9739    0.0404    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7881    1.0464    1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0192   -1.0980    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7937   -2.2873    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -0.9385   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -2.1680   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    0.1092   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    1.3768   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.2241   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.4121   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.1744   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.7932   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5320    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.5134   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.8308    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.5648    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.0384   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    0.6428    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    1.0312    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.1516    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.4310   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2468    0.0465    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    0.8282    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.3132   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.2425   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829   -0.0674   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -0.0490   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -1.5503   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360   -1.0293    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   -1.9782    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.8762    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.2239    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -2.0661    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    0.1044    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.2842   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -1.7877    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -2.6615    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.9860    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -0.7711    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.3135    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.1255    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.4344    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.7765    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.2121    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -1.2663    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    0.9310    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    1.5898    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721    1.5528    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -2.1762    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6166   -2.3093   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5827   -1.3261   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0142   -0.9100   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5455    0.7787   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2030    0.1901   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9544    1.0354   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548    2.2449   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0393   -0.2970    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508    0.6567    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4885   -1.1238    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -3.0469    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -0.8532   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.4331   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -0.1703   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    1.3402   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4514   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    2.1822   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.6636   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.3007   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.7862   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.8368   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.5673   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.0214    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    1.1637   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    2.4465   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.5890   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2247    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.7069   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209002D          

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 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035490

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-33(46)31(44)34(27(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3

> <INCHI_KEY>
XZCHKGLKFIFPOH-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.14451967194238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.5293588136666667

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49792197359093

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946636526131154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8342134509521424

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
184.29130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035490
     RDKit          3D
25-Epiruizgenin 3-[4''-rhamnosylglucoside]
116123  0  0  0  0  0  0  0  0999 V2000
   12.2516    0.5417    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -0.4689   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    0.1381   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.4735   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -0.2155    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.0986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   -0.9770    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -1.2754    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.8018    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.5337    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.4275    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.7767    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.6262    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.1065    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -0.2247    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.5385    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    0.4983    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    0.8525    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.1805   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.1374    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.7018    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -0.6005    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419    0.7887    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026    0.9409    1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.0671   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9527   -0.3894   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -1.2581   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814   -1.2058   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7991   -0.5935   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1214   -0.1266   -2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9512    0.5911   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0080    1.5633   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9739    0.0404    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7881    1.0464    1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0192   -1.0980    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7937   -2.2873    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -0.9385   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -2.1680   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    0.1092   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    1.3768   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.2241   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.4121   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.1744   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.7932   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5320    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.5134   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.8308    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.5648    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.0384   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    0.6428    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    1.0312    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.1516    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.4310   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2468    0.0465    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    0.8282    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.3132   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.2425   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829   -0.0674   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0890   -1.5503   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2363   -0.7862   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.8368   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.5673   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0240    2.2247    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.7069   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    0.9323   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -0.4217   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    1.2769    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    1.3938   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7557    1.7001    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    2.8701    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.216   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.216  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.119  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.451  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.451  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.786  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.119  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.216  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.548  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.882  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.882  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.217  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.680  -1.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.586   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.680   1.248   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.586   2.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.111   3.958   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.548  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.548  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.548   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.882   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.217   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.376   2.303   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.459   1.389   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.703   2.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.541   3.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.789   4.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.135   4.453   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.890   3.547   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.052   2.017   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.052   0.477   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.120  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.453  -3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.787  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.787  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.453  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.120  -1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.786  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.453   0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.122  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.122  -3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.454  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.122   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.454   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.454   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.122   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.787   3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.787   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.789   0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.789   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.122   5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.453   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    2   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   15   21   23                                             
CONECT   23   22                                                            
CONECT   24   25   30                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   16   24   29   31                                             
CONECT   31   14   30                                                       
CONECT   32    6   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35   43                                                       
CONECT   41   34   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47                                                       
CONECT   49   44                                                            
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

COMPND    HMDB0035490
HETATM    1  C1  UNL     1      12.252   0.542   0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.293  -0.469  -0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.417   0.138  -1.299  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.038  -0.473  -1.180  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.409  -0.216   0.155  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.360  -0.099   1.175  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.405  -0.977   0.895  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.566  -1.275   0.457  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.574  -0.802   1.279  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.248  -1.534   1.081  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.268  -0.427   0.933  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.961  -0.777   0.334  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.181  -1.626   1.274  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.836  -1.107   1.647  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.903  -0.225   2.751  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.045  -0.539   0.516  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.905   0.498   1.094  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.936   0.853   0.033  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.803  -0.180  -0.222  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.141   0.137   0.016  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.601  -0.702   0.997  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.986  -0.600   1.189  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.342   0.789   1.666  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.703   0.941   1.877  1.00  0.00           O  
HETATM   25  C19 UNL     1      -6.738  -1.067  -0.017  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.953  -0.389  -0.097  1.00  0.00           O  
HETATM   27  C20 UNL     1      -9.033  -1.258  -0.095  1.00  0.00           C  
HETATM   28  O8  UNL     1      -9.581  -1.206  -1.370  1.00  0.00           O  
HETATM   29  C21 UNL     1     -10.799  -0.593  -1.463  1.00  0.00           C  
HETATM   30  C22 UNL     1     -11.121  -0.127  -2.851  1.00  0.00           C  
HETATM   31  C23 UNL     1     -10.951   0.591  -0.536  1.00  0.00           C  
HETATM   32  O9  UNL     1     -10.008   1.563  -0.748  1.00  0.00           O  
HETATM   33  C24 UNL     1     -10.974   0.040   0.867  1.00  0.00           C  
HETATM   34  O10 UNL     1     -10.788   1.046   1.831  1.00  0.00           O  
HETATM   35  C25 UNL     1     -10.019  -1.098   0.996  1.00  0.00           C  
HETATM   36  O11 UNL     1     -10.794  -2.287   1.011  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.932  -0.938  -1.279  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.269  -2.168  -1.504  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.877   0.109  -1.278  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.354   1.377  -1.657  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.241   1.224  -1.267  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.243   1.412  -1.046  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.890   0.174  -0.514  1.00  0.00           C  
HETATM   44  C31 UNL     1       1.105  -0.793  -1.656  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.189   0.532   0.126  1.00  0.00           C  
HETATM   46  C33 UNL     1       2.975   1.513  -0.702  1.00  0.00           C  
HETATM   47  C34 UNL     1       4.286   1.831   0.030  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.069   0.565   0.078  1.00  0.00           C  
HETATM   49  C36 UNL     1       5.322   0.038  -1.301  1.00  0.00           C  
HETATM   50  C37 UNL     1       6.331   0.643   0.890  1.00  0.00           C  
HETATM   51  C38 UNL     1       7.541   1.031   0.117  1.00  0.00           C  
HETATM   52  C39 UNL     1       8.261   2.152   0.875  1.00  0.00           C  
HETATM   53  H1  UNL     1      12.388   1.431  -0.295  1.00  0.00           H  
HETATM   54  H2  UNL     1      13.247   0.046   0.433  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.944   0.828   1.395  1.00  0.00           H  
HETATM   56  H4  UNL     1      11.827  -1.313  -0.672  1.00  0.00           H  
HETATM   57  H5  UNL     1      10.350   1.242  -1.208  1.00  0.00           H  
HETATM   58  H6  UNL     1      10.783  -0.067  -2.319  1.00  0.00           H  
HETATM   59  H7  UNL     1       8.360  -0.049  -1.961  1.00  0.00           H  
HETATM   60  H8  UNL     1       9.089  -1.550  -1.343  1.00  0.00           H  
HETATM   61  H9  UNL     1      11.036  -1.029   1.801  1.00  0.00           H  
HETATM   62  H10 UNL     1      10.041  -1.978   0.612  1.00  0.00           H  
HETATM   63  H11 UNL     1       6.815  -0.876   2.367  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.030  -2.224   1.925  1.00  0.00           H  
HETATM   65  H13 UNL     1       5.343  -2.066   0.115  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.085   0.104   1.890  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.012  -1.284  -0.639  1.00  0.00           H  
HETATM   68  H16 UNL     1       2.747  -1.788   2.238  1.00  0.00           H  
HETATM   69  H17 UNL     1       2.048  -2.662   0.865  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.246  -1.986   2.043  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.976  -0.771   3.597  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.597  -1.313   0.047  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.442   0.125   1.984  1.00  0.00           H  
HETATM   74  H22 UNL     1      -0.366   1.434   1.349  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.437   1.776   0.386  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.124   1.212   0.370  1.00  0.00           H  
HETATM   77  H25 UNL     1      -6.181  -1.266   2.084  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.864   0.931   2.667  1.00  0.00           H  
HETATM   79  H27 UNL     1      -6.023   1.590   0.961  1.00  0.00           H  
HETATM   80  H28 UNL     1      -8.072   1.553   1.196  1.00  0.00           H  
HETATM   81  H29 UNL     1      -6.923  -2.176   0.088  1.00  0.00           H  
HETATM   82  H30 UNL     1      -8.617  -2.309  -0.013  1.00  0.00           H  
HETATM   83  H31 UNL     1     -11.583  -1.326  -1.169  1.00  0.00           H  
HETATM   84  H32 UNL     1     -11.014  -0.910  -3.626  1.00  0.00           H  
HETATM   85  H33 UNL     1     -10.546   0.779  -3.121  1.00  0.00           H  
HETATM   86  H34 UNL     1     -12.203   0.190  -2.870  1.00  0.00           H  
HETATM   87  H35 UNL     1     -11.954   1.035  -0.772  1.00  0.00           H  
HETATM   88  H36 UNL     1     -10.355   2.245  -1.358  1.00  0.00           H  
HETATM   89  H37 UNL     1     -12.039  -0.297   1.039  1.00  0.00           H  
HETATM   90  H38 UNL     1     -10.351   0.657   2.636  1.00  0.00           H  
HETATM   91  H39 UNL     1      -9.489  -1.124   1.975  1.00  0.00           H  
HETATM   92  H40 UNL     1     -10.252  -3.047   1.345  1.00  0.00           H  
HETATM   93  H41 UNL     1      -6.633  -0.853  -2.141  1.00  0.00           H  
HETATM   94  H42 UNL     1      -4.755  -2.433  -0.702  1.00  0.00           H  
HETATM   95  H43 UNL     1      -4.171  -0.170  -2.128  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.342   1.340  -1.571  1.00  0.00           H  
HETATM   97  H45 UNL     1      -1.364   0.451  -2.046  1.00  0.00           H  
HETATM   98  H46 UNL     1      -1.622   2.182  -1.684  1.00  0.00           H  
HETATM   99  H47 UNL     1       0.695   1.664  -2.018  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.368   2.301  -0.385  1.00  0.00           H  
HETATM  101  H49 UNL     1       0.236  -0.786  -2.358  1.00  0.00           H  
HETATM  102  H50 UNL     1       1.138  -1.837  -1.239  1.00  0.00           H  
HETATM  103  H51 UNL     1       1.996  -0.567  -2.258  1.00  0.00           H  
HETATM  104  H52 UNL     1       2.012   1.021   1.115  1.00  0.00           H  
HETATM  105  H53 UNL     1       3.177   1.164  -1.723  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.406   2.447  -0.741  1.00  0.00           H  
HETATM  107  H55 UNL     1       4.803   2.589  -0.616  1.00  0.00           H  
HETATM  108  H56 UNL     1       4.024   2.225   1.015  1.00  0.00           H  
HETATM  109  H57 UNL     1       6.141  -0.707  -1.306  1.00  0.00           H  
HETATM  110  H58 UNL     1       5.589   0.932  -1.938  1.00  0.00           H  
HETATM  111  H59 UNL     1       4.458  -0.422  -1.788  1.00  0.00           H  
HETATM  112  H60 UNL     1       6.194   1.277   1.786  1.00  0.00           H  
HETATM  113  H61 UNL     1       7.359   1.394  -0.893  1.00  0.00           H  
HETATM  114  H62 UNL     1       8.973   2.664   0.226  1.00  0.00           H  
HETATM  115  H63 UNL     1       8.756   1.700   1.755  1.00  0.00           H  
HETATM  116  H64 UNL     1       7.508   2.870   1.254  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    7   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6    8   51
CONECT    6    7
CONECT    7   61   62
CONECT    8    9
CONECT    9   10   50   63
CONECT   10   11   64   65
CONECT   11   12   48   66
CONECT   12   13   45   67
CONECT   13   14   68   69
CONECT   14   15   16   70
CONECT   15   71
CONECT   16   17   43   72
CONECT   17   18   73   74
CONECT   18   19   41   75
CONECT   19   20
CONECT   20   21   39   76
CONECT   21   22
CONECT   22   23   25   77
CONECT   23   24   78   79
CONECT   24   80
CONECT   25   26   37   81
CONECT   26   27
CONECT   27   28   35   82
CONECT   28   29
CONECT   29   30   31   83
CONECT   30   84   85   86
CONECT   31   32   33   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   97   98
CONECT   42   43   99  100
CONECT   43   44   45
CONECT   44  101  102  103
CONECT   45   46  104
CONECT   46   47  105  106
CONECT   47   48  107  108
CONECT   48   49   50
CONECT   49  109  110  111
CONECT   50   51  112
CONECT   51   52  113
CONECT   52  114  115  116
END

HMDB0035490
     RDKit          3D
25-Epiruizgenin 3-[4''-rhamnosylglucoside]
116123  0  0  0  0  0  0  0  0999 V2000
   12.2516    0.5417    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -0.4689   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    0.1381   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.4735   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -0.2155    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.0986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   -0.9770    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -1.2754    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.8018    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.5337    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.4275    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.7767    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.6262    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.1065    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -0.2247    2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.5385    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    0.4983    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    0.8525    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.1805   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.1374    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.7018    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -0.6005    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419    0.7887    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026    0.9409    1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.0671   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9527   -0.3894   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -1.2581   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814   -1.2058   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7991   -0.5935   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1214   -0.1266   -2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9512    0.5911   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0080    1.5633   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9739    0.0404    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7881    1.0464    1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0192   -1.0980    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7937   -2.2873    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -0.9385   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -2.1680   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    0.1092   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    1.3768   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.2241   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.4121   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.1744   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.7932   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5320    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.5134   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.8308    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.5648    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.0384   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    0.6428    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    1.0312    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.1516    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.4310   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2468    0.0465    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    0.8282    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.3132   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.2425   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829   -0.0674   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -0.0490   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -1.5503   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360   -1.0293    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   -1.9782    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.8762    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.2239    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -2.0661    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    0.1044    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.2842   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -1.7877    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -2.6615    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.9860    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -0.7711    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.3135    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.1255    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.4344    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.7765    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.2121    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -1.2663    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    0.9310    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    1.5898    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721    1.5528    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -2.1762    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6166   -2.3093   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5827   -1.3261   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0142   -0.9100   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5455    0.7787   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2030    0.1901   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9544    1.0354   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548    2.2449   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0393   -0.2970    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508    0.6567    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4885   -1.1238    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -3.0469    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -0.8532   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.4331   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -0.1703   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    1.3402   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4514   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    2.1822   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.6636   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.3007   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.7862   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.8368   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.5673   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.0214    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    1.1637   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    2.4465   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.5890   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2247    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.7069   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    0.9323   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -0.4217   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    1.2769    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    1.3938   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    2.6639    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    1.7001    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    2.8701    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₃

Average Molecular Weight

740.9177

Monoisotopic Molecular Weight

740.434692134

IUPAC Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

265092-99-7

SMILES

CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-33(46)31(44)34(27(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3

InChI Key

XZCHKGLKFIFPOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035490)

Biofluid or Excreta

Urine (HMDB: HMDB0035490)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035490)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035490)

Source

Endogenous

Endogenous (HMDB: HMDB0035490)

Plant

Plant (HMDB: HMDB0035490)

Animal

Animal (HMDB: HMDB0035490)

Exogenous

Food

Food (HMDB: HMDB0035490)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035490)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035490)

Cellular process

Cell signaling (HMDB: HMDB0035490)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035490)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035490)

Nutrient

Nutrient (HMDB: HMDB0035490)

Molecular messenger

Signaling molecule (HMDB: HMDB0035490)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035490)

Emulsifier (HMDB: HMDB0035490)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.53	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.29 m³·mol⁻¹	ChemAxon
Polarizability	83.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.974	31661259
DarkChem	[M-H]-	252.796	31661259
DeepCCS	[M-2H]-	299.227	30932474
DeepCCS	[M+Na]+	273.836	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	262.9	32859911
AllCCS	[M+NH4]+	263.1	32859911
AllCCS	[M+Na]+	263.1	32859911
AllCCS	[M-H]-	237.9	32859911
AllCCS	[M+Na-2H]-	243.1	32859911
AllCCS	[M+HCOO]-	248.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Epiruizgenin 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	3710.9	Standard polar	33892256
25-Epiruizgenin 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	4649.0	Standard non polar	33892256
25-Epiruizgenin 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5590.6	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 - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] GC-MS (TMS_2_18) - 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 - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 10V, Positive-QTOF	splash10-01ea-3001970700-0291cc12bc97054bc4cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 20V, Positive-QTOF	splash10-017i-1121950000-2895fe08c26eb49d54a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 40V, Positive-QTOF	splash10-0159-7212910000-410f29b1d5b1cc7a0af9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 10V, Negative-QTOF	splash10-02a9-6210742900-b597bae89b84527774a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 20V, Negative-QTOF	splash10-01q9-2302950200-30fd40b0972284c67efd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 40V, Negative-QTOF	splash10-00lr-7502910000-624923670aeab4dfb656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 10V, Negative-QTOF	splash10-000i-0000010900-72a142deb18bf4dfd541	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 20V, Negative-QTOF	splash10-000i-4700022900-de8ca41aa0fa0e1d58ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 40V, Negative-QTOF	splash10-0006-9200270000-34af92a111c9431bfd72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 10V, Positive-QTOF	splash10-002g-0700040900-332a0cd327c7471a6e1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 20V, Positive-QTOF	splash10-00mk-2901580300-db886ac886928017bb66	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Epiruizgenin 3-[4''-rhamnosylglucoside] 40V, Positive-QTOF	splash10-0a6s-8900441000-c4d4ca1b41034a5f654a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB014176

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75056631

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 25-Epiruizgenin 3-[4''-rhamnosylglucoside] (HMDB0035490)

MOL for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

3D MOL for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

3D SDF for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

3D-SDF for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

PDB for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

3D PDB for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

SMILES for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

INCHI for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

Structure for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

3D Structure for HMDB0035490 (25-Epiruizgenin 3-[4''-rhamnosylglucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra