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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:41:36 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039290

Secondary Accession Numbers

HMDB39290

Metabolite Identification

Common Name

Medicagenic acid beta-maltoside

Description

Medicagenic acid beta-maltoside, also known as medicagenate β-maltoside, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Medicagenic acid beta-maltoside.

Structure

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

  Mrv0541 02241210532D          

 58 64  0  0  0  0            999 V2000
    5.7251    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 56  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 46  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 47  1  0  0  0  0
  6 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 56  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0039290
     RDKit          3D
Medicagenic acid beta-maltoside
124130  0  0  0  0  0  0  0  0999 V2000
   -9.5815   -1.8612    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3364   -0.3454    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5069    0.2306   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    0.2425    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0168    0.2204    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    0.7353    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    2.0944    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    3.0308    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557    2.5457    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    0.6440    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    1.0384    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    0.6160   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8481   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.5217   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -1.7271   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -2.1920   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -1.0919   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.1974   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.6477   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -1.0139   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.1761   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.6361   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0988   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.9941   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.4048   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -0.7611    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.0307    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.4103    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    1.3270    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.1246    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -0.8931    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -0.4520    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -0.7559   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    0.0207   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    1.3661   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024    2.0611   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.2546    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898    1.4474    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870   -0.9057    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.6760    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865   -1.0188    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -2.3595    1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    0.2177   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.4603   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.8112   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -2.0681   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.3022    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.4522    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.9174    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.8411    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.9539    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.2860    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    1.1498   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.3658   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.2676   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4824   -2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -0.2555    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0796   -0.1085   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2332   -2.2986    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976   -2.3070   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -2.0809    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2435    0.4553   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7559    1.2302   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4251   -0.3731   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8031    1.2532    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0097   -0.3860    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    0.9399    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -0.8007    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    3.3981    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -0.4385    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    1.2222    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    0.5778    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    2.1347    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    2.2052   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    2.7749   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    1.7229   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -2.5151   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -3.0329   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -2.7653   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4228   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.8642    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -3.2431   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.9934   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -0.5680   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.0010   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.8545   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5731   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    0.9166   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.7040   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718   -0.4688    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.8907    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    2.0331    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    2.0152    3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    1.0919    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    0.6530    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426   -0.4606   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357    1.8945   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    1.2146   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010    2.2354   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    0.2884    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.4048    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -1.8466    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241210532D          

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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)

> <INCHI_KEY>
AFLNGLSTOJPKJJ-UHFFFAOYSA-N

> <FORMULA>
C42H66O16

> <MOLECULAR_WEIGHT>
826.9638

> <EXACT_MASS>
826.435086064

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
88.03503329087398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.169951134

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.846678768522376

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066654104364298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.176253018919839

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
201.52980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039290
     RDKit          3D
Medicagenic acid beta-maltoside
124130  0  0  0  0  0  0  0  0999 V2000
   -9.5815   -1.8612    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3364   -0.3454    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5069    0.2306   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    0.2425    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0168    0.2204    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    0.7353    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    2.0944    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    3.0308    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557    2.5457    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    0.6440    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    1.0384    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    0.6160   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8481   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.5217   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -1.7271   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -2.1920   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -1.0919   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.1974   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.6477   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -1.0139   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.1761   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.6361   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0988   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.9941   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.4048   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -0.7611    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.0307    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.4103    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    1.3270    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.1246    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -0.8931    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -0.4520    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -0.7559   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4548    1.3275   -2.2744 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      10.687   3.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.687   2.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.350   1.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.350  -0.076   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.005  -0.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.658  -0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.658  -1.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.338  -2.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.991  -3.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.641  -2.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.322  -3.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.297  -4.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.641   0.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.641  -0.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.322  -0.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.003  -0.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.026  -2.345   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.345  -3.107   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.692  -2.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.011  -3.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.011  -4.613   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.198  -4.003   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.316  -4.280   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.834  -5.730   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.345  -0.027   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.692  -0.771   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.011  -0.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.011   1.546   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.330   2.309   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.678  -3.073   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.359  -2.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.330  -0.771   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.678   0.007   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.997  -0.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.339   0.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.339   1.564   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.997  -2.285   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.334  -3.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.334  -4.595   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669  -5.368   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003  -3.058   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.672  -2.288   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669  -0.748   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.003   0.022   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.007   3.782   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.007   2.229   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.658   1.482   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.338   2.242   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.019   1.482   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.991  -0.027   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.338  -0.835   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.674  -0.853   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.674   0.689   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.003   1.459   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.358   5.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.355   4.534   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.380   5.730   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.108  -2.170   0.000  0.00  0.00           C+0
CONECT    1    2   56                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   46   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47   51                                             
CONECT    7    6                                                            
CONECT    8    9   51                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17   23                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15   50                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   11   22   24                                                  
CONECT   24   23                                                            
CONECT   25   16                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   20   30   32                                                  
CONECT   32   27   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   35   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46   56                                                       
CONECT   46    3   45   47                                                  
CONECT   47    6   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   14   49   51                                                  
CONECT   51    6    8   50   58                                             
CONECT   52   53                                                            
CONECT   53    3   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56    1   45   55   57                                             
CONECT   57   56                                                            
CONECT   58   51                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0039290
HETATM    1  C1  UNL     1      -9.581  -1.861   0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.336  -0.345   0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.507   0.231  -0.704  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.295   0.243   1.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.017   0.220   2.180  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.915   0.735   1.252  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.320   2.094   0.996  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.654   3.031   1.569  1.00  0.00           O  
HETATM    9  O2  UNL     1      -8.356   2.546   0.199  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.558   0.644   1.815  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.420   1.038   0.902  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.622   0.616  -0.539  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.213   1.848  -1.222  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.573  -0.522  -0.387  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.096  -1.727  -0.552  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.724  -2.192  -0.867  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.874  -1.092  -1.348  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.390  -1.197  -0.969  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.191  -2.648  -0.569  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.522  -1.014  -2.197  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.673  -0.176  -2.058  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.595  -0.636  -3.040  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.347  -0.099  -0.749  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.412  -0.994  -0.653  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.631  -0.405  -0.458  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.195  -0.761   0.776  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.268   0.031   1.083  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.899   1.410   1.604  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.137   1.327   2.769  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.325   0.125   0.032  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.246  -0.893   0.048  1.00  0.00           O  
HETATM   32  C25 UNL     1       8.557  -0.452   0.242  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.305  -0.756  -0.898  1.00  0.00           O  
HETATM   34  C26 UNL     1      10.463   0.021  -0.949  1.00  0.00           C  
HETATM   35  C27 UNL     1      10.174   1.366  -1.567  1.00  0.00           C  
HETATM   36  O9  UNL     1      11.402   2.061  -1.569  1.00  0.00           O  
HETATM   37  C28 UNL     1      11.020   0.255   0.440  1.00  0.00           C  
HETATM   38  O10 UNL     1      10.590   1.447   0.972  1.00  0.00           O  
HETATM   39  C29 UNL     1      10.687  -0.906   1.357  1.00  0.00           C  
HETATM   40  O11 UNL     1      11.191  -0.676   2.627  1.00  0.00           O  
HETATM   41  C30 UNL     1       9.186  -1.019   1.471  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.874  -2.359   1.675  1.00  0.00           O  
HETATM   43  C31 UNL     1       5.769   0.218  -1.369  1.00  0.00           C  
HETATM   44  O13 UNL     1       5.182   1.460  -1.598  1.00  0.00           O  
HETATM   45  C32 UNL     1       4.630  -0.811  -1.501  1.00  0.00           C  
HETATM   46  O14 UNL     1       5.126  -2.068  -1.152  1.00  0.00           O  
HETATM   47  C33 UNL     1       0.450  -0.302   0.457  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.912  -1.452   1.321  1.00  0.00           C  
HETATM   49  C35 UNL     1       0.660   0.917   1.334  1.00  0.00           C  
HETATM   50  O15 UNL     1       1.425   1.841   1.038  1.00  0.00           O  
HETATM   51  O16 UNL     1      -0.072   0.954   2.531  1.00  0.00           O  
HETATM   52  C36 UNL     1      -1.009  -0.286   0.145  1.00  0.00           C  
HETATM   53  C37 UNL     1      -1.383   1.150  -0.107  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.411   1.366  -1.136  1.00  0.00           C  
HETATM   55  C39 UNL     1      -3.427   0.268  -1.357  1.00  0.00           C  
HETATM   56  C40 UNL     1      -3.919   0.482  -2.829  1.00  0.00           C  
HETATM   57  C41 UNL     1      -6.956  -0.255   0.093  1.00  0.00           C  
HETATM   58  C42 UNL     1      -8.080  -0.109  -0.804  1.00  0.00           C  
HETATM   59  H1  UNL     1      -9.233  -2.299   1.040  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.098  -2.307  -0.798  1.00  0.00           H  
HETATM   61  H3  UNL     1     -10.666  -2.081   0.006  1.00  0.00           H  
HETATM   62  H4  UNL     1     -10.243   0.455  -1.756  1.00  0.00           H  
HETATM   63  H5  UNL     1     -10.756   1.230  -0.244  1.00  0.00           H  
HETATM   64  H6  UNL     1     -11.425  -0.373  -0.606  1.00  0.00           H  
HETATM   65  H7  UNL     1      -9.803   1.253   1.458  1.00  0.00           H  
HETATM   66  H8  UNL     1     -10.010  -0.386   2.036  1.00  0.00           H  
HETATM   67  H9  UNL     1      -8.109   0.940   3.011  1.00  0.00           H  
HETATM   68  H10 UNL     1      -7.780  -0.801   2.481  1.00  0.00           H  
HETATM   69  H11 UNL     1      -8.860   3.398   0.385  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.396  -0.438   2.109  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.410   1.222   2.756  1.00  0.00           H  
HETATM   72  H14 UNL     1      -3.542   0.578   1.365  1.00  0.00           H  
HETATM   73  H15 UNL     1      -4.307   2.135   0.981  1.00  0.00           H  
HETATM   74  H16 UNL     1      -4.594   2.205  -2.108  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.080   2.775  -0.571  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.192   1.723  -1.642  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.904  -2.515  -0.425  1.00  0.00           H  
HETATM   78  H20 UNL     1      -3.893  -3.033  -1.616  1.00  0.00           H  
HETATM   79  H21 UNL     1      -3.290  -2.765  -0.005  1.00  0.00           H  
HETATM   80  H22 UNL     1      -2.757  -1.423  -2.465  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.372  -2.864   0.480  1.00  0.00           H  
HETATM   82  H24 UNL     1      -1.826  -3.243  -1.284  1.00  0.00           H  
HETATM   83  H25 UNL     1      -0.152  -2.993  -0.887  1.00  0.00           H  
HETATM   84  H26 UNL     1      -1.190  -0.568  -2.993  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.239  -2.001  -2.658  1.00  0.00           H  
HETATM   86  H28 UNL     1       0.422   0.855  -2.481  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.850  -1.573  -2.837  1.00  0.00           H  
HETATM   88  H30 UNL     1       1.851   0.917  -0.686  1.00  0.00           H  
HETATM   89  H31 UNL     1       3.595   0.704  -0.434  1.00  0.00           H  
HETATM   90  H32 UNL     1       5.772  -0.469   1.968  1.00  0.00           H  
HETATM   91  H33 UNL     1       5.874   1.891   1.910  1.00  0.00           H  
HETATM   92  H34 UNL     1       4.359   2.033   0.894  1.00  0.00           H  
HETATM   93  H35 UNL     1       4.427   2.015   3.419  1.00  0.00           H  
HETATM   94  H36 UNL     1       6.884   1.092   0.188  1.00  0.00           H  
HETATM   95  H37 UNL     1       8.492   0.653   0.340  1.00  0.00           H  
HETATM   96  H38 UNL     1      11.243  -0.461  -1.583  1.00  0.00           H  
HETATM   97  H39 UNL     1       9.436   1.895  -0.966  1.00  0.00           H  
HETATM   98  H40 UNL     1       9.869   1.215  -2.624  1.00  0.00           H  
HETATM   99  H41 UNL     1      11.701   2.235  -2.496  1.00  0.00           H  
HETATM  100  H42 UNL     1      12.129   0.288   0.349  1.00  0.00           H  
HETATM  101  H43 UNL     1      10.423   1.405   1.965  1.00  0.00           H  
HETATM  102  H44 UNL     1      11.140  -1.847   0.985  1.00  0.00           H  
HETATM  103  H45 UNL     1      12.179  -0.752   2.555  1.00  0.00           H  
HETATM  104  H46 UNL     1       8.790  -0.455   2.341  1.00  0.00           H  
HETATM  105  H47 UNL     1       8.088  -2.441   2.258  1.00  0.00           H  
HETATM  106  H48 UNL     1       6.516  -0.070  -2.106  1.00  0.00           H  
HETATM  107  H49 UNL     1       4.455   1.328  -2.274  1.00  0.00           H  
HETATM  108  H50 UNL     1       4.216  -0.776  -2.504  1.00  0.00           H  
HETATM  109  H51 UNL     1       4.319  -2.639  -0.945  1.00  0.00           H  
HETATM  110  H52 UNL     1       0.130  -1.816   2.000  1.00  0.00           H  
HETATM  111  H53 UNL     1       1.423  -2.250   0.734  1.00  0.00           H  
HETATM  112  H54 UNL     1       1.736  -1.117   2.027  1.00  0.00           H  
HETATM  113  H55 UNL     1      -0.131   1.781   3.098  1.00  0.00           H  
HETATM  114  H56 UNL     1      -1.533  -0.626   1.061  1.00  0.00           H  
HETATM  115  H57 UNL     1      -0.453   1.709  -0.454  1.00  0.00           H  
HETATM  116  H58 UNL     1      -1.542   1.675   0.868  1.00  0.00           H  
HETATM  117  H59 UNL     1      -2.936   2.314  -0.865  1.00  0.00           H  
HETATM  118  H60 UNL     1      -1.926   1.601  -2.130  1.00  0.00           H  
HETATM  119  H61 UNL     1      -5.000   0.469  -2.913  1.00  0.00           H  
HETATM  120  H62 UNL     1      -3.371   1.291  -3.325  1.00  0.00           H  
HETATM  121  H63 UNL     1      -3.620  -0.422  -3.455  1.00  0.00           H  
HETATM  122  H64 UNL     1      -7.241  -1.239   0.648  1.00  0.00           H  
HETATM  123  H65 UNL     1      -8.288   0.784  -1.356  1.00  0.00           H  
HETATM  124  H66 UNL     1      -8.066  -0.951  -1.551  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   58
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   10   57
CONECT    7    8    8    9
CONECT    9   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   14   55
CONECT   13   74   75   76
CONECT   14   15   15   57
CONECT   15   16   77
CONECT   16   17   78   79
CONECT   17   18   55   80
CONECT   18   19   20   52
CONECT   19   81   82   83
CONECT   20   21   84   85
CONECT   21   22   23   86
CONECT   22   87
CONECT   23   24   47   88
CONECT   24   25
CONECT   25   26   45   89
CONECT   26   27
CONECT   27   28   30   90
CONECT   28   29   91   92
CONECT   29   93
CONECT   30   31   43   94
CONECT   31   32
CONECT   32   33   41   95
CONECT   33   34
CONECT   34   35   37   96
CONECT   35   36   97   98
CONECT   36   99
CONECT   37   38   39  100
CONECT   38  101
CONECT   39   40   41  102
CONECT   40  103
CONECT   41   42  104
CONECT   42  105
CONECT   43   44   45  106
CONECT   44  107
CONECT   45   46  108
CONECT   46  109
CONECT   47   48   49   52
CONECT   48  110  111  112
CONECT   49   50   50   51
CONECT   51  113
CONECT   52   53  114
CONECT   53   54  115  116
CONECT   54   55  117  118
CONECT   55   56
CONECT   56  119  120  121
CONECT   57   58  122
CONECT   58  123  124
END

HMDB0039290
     RDKit          3D
Medicagenic acid beta-maltoside
124130  0  0  0  0  0  0  0  0999 V2000
   -9.5815   -1.8612    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3364   -0.3454    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5069    0.2306   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    0.2425    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0168    0.2204    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    0.7353    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    2.0944    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    3.0308    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3557    2.5457    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    0.6440    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    1.0384    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    0.6160   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8481   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.5217   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -1.7271   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -2.1920   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -1.0919   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.1974   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.6477   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -1.0139   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.1761   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.6361   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0988   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.9941   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.4048   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -0.7611    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.0307    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.4103    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    1.3270    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.1246    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -0.8931    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -0.4520    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -0.7559   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    0.0207   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    1.3661   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024    2.0611   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.2546    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898    1.4474    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870   -0.9057    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.6760    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865   -1.0188    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -2.3595    1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    0.2177   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.4603   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.8112   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -2.0681   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.3022    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.4522    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.9174    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.8411    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.9539    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.2860    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    1.1498   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.3658   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.2676   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4824   -2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -0.2555    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0796   -0.1085   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2332   -2.2986    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976   -2.3070   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -2.0809    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2435    0.4553   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7559    1.2302   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4251   -0.3731   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8031    1.2532    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0097   -0.3860    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    0.9399    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -0.8007    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4100    1.2222    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    0.5778    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2426   -0.4606   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357    1.8945   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    1.2146   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010    2.2354   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    0.2884    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.4048    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -1.8466    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   -0.7523    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896   -0.4553    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -2.4407    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.0702   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    1.3275   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -0.7762   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -2.6392   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.8160    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.2497    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -1.1168    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.7808    3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -0.6256    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.7086   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    1.6754    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.3140   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.6014   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    0.4688   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.2909   -3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.4220   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408   -1.2386    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2882    0.7842   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0657   -0.9513   -1.5505 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

Value	Source
Medicagenate b-maltoside	Generator
Medicagenate beta-maltoside	Generator
Medicagenate β-maltoside	Generator
Medicagenic acid b-maltoside	Generator
Medicagenic acid β-maltoside	Generator
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator
Medicagenate 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside]	Generator

Chemical Formula

C₄₂H₆₆O₁₆

Average Molecular Weight

826.9638

Monoisotopic Molecular Weight

826.435086064

IUPAC Name

3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

49792-25-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)

InChI Key

AFLNGLSTOJPKJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
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: HMDB0039290)

Source

Endogenous

Endogenous (HMDB: HMDB0039290)

Plant

Poaceae (HMDB: HMDB0039290)

Animal

Animal (HMDB: HMDB0039290)

Exogenous

Food

Food (HMDB: HMDB0039290)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0039290)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039290)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039290)

Lipid metabolism pathway (HMDB: HMDB0039290)

Cellular process

Cell signaling (HMDB: HMDB0039290)

Biochemical process

Lipid transport (HMDB: HMDB0039290)

Role

Biological role

Energy source (HMDB: HMDB0039290)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039290)

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	0.43 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.53 m³·mol⁻¹	ChemAxon
Polarizability	88.04 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]-	311.65	30932474
DeepCCS	[M+Na]+	285.768	30932474
AllCCS	[M+H]+	273.9	32859911
AllCCS	[M+H-H2O]+	273.9	32859911
AllCCS	[M+NH4]+	273.8	32859911
AllCCS	[M+Na]+	273.7	32859911
AllCCS	[M-H]-	246.3	32859911
AllCCS	[M+Na-2H]-	251.8	32859911
AllCCS	[M+HCOO]-	258.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medicagenic acid beta-maltoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	3885.9	Standard polar	33892256
Medicagenic acid beta-maltoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	5470.6	Standard non polar	33892256
Medicagenic acid beta-maltoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	6305.9	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 - Medicagenic acid beta-maltoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid beta-maltoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 6V, Negative-QTOF	splash10-004i-0200000090-162ba3e84a4e658e7cba	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Positive-QTOF	splash10-0pbj-0000739370-eb311f82aceab975c501	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Positive-QTOF	splash10-0frj-0100948000-54ef762c9ddc5790a845	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Positive-QTOF	splash10-114r-1601966010-452b156885a25b0fa30a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Positive-QTOF	splash10-0pbj-0000739370-eb311f82aceab975c501	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Positive-QTOF	splash10-0frj-0100948000-54ef762c9ddc5790a845	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Positive-QTOF	splash10-114r-1601966010-452b156885a25b0fa30a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Negative-QTOF	splash10-0m30-0311246690-8a304b1035b80243eccd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Negative-QTOF	splash10-114i-2501798430-151f422ed75d031462e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Negative-QTOF	splash10-0zfr-4600891000-02038025beca4fbb3479	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Negative-QTOF	splash10-0m30-0311246690-8a304b1035b80243eccd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Negative-QTOF	splash10-114i-2501798430-151f422ed75d031462e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Negative-QTOF	splash10-0zfr-4600891000-02038025beca4fbb3479	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Negative-QTOF	splash10-004i-0000003090-2fbc11b6f9bdca0d878f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Negative-QTOF	splash10-08i0-3902203740-2e1d3766382d9907d087	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Negative-QTOF	splash10-0aor-9200815100-8de6a7a11b57ab3a39db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 10V, Positive-QTOF	splash10-01ta-0600204490-a93643953406dc9055e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 20V, Positive-QTOF	splash10-004s-4933136250-5f6baa76688c67bdfab1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid beta-maltoside 40V, Positive-QTOF	splash10-0002-4900004110-3b12368c886e56867bec	2021-09-22	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

FDB018835

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

14447545

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 Medicagenic acid beta-maltoside (HMDB0039290)

MOL for HMDB0039290 (Medicagenic acid beta-maltoside)

3D MOL for HMDB0039290 (Medicagenic acid beta-maltoside)

3D SDF for HMDB0039290 (Medicagenic acid beta-maltoside)

3D-SDF for HMDB0039290 (Medicagenic acid beta-maltoside)

PDB for HMDB0039290 (Medicagenic acid beta-maltoside)

3D PDB for HMDB0039290 (Medicagenic acid beta-maltoside)

SMILES for HMDB0039290 (Medicagenic acid beta-maltoside)

INCHI for HMDB0039290 (Medicagenic acid beta-maltoside)

Structure for HMDB0039290 (Medicagenic acid beta-maltoside)

3D Structure for HMDB0039290 (Medicagenic acid beta-maltoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra