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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:54:29 UTC

Update Date

2021-09-23 16:54:29 UTC

HMDB ID

HMDB0302324

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bioside

Description

Bioside is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Bioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Bioside can be found in horseradish, which makes bioside a potential biomarker for the consumption of this food product. The joining of simple sugars into a double sugar happens by a condensation reaction, which involves the elimination of a water molecule from the functional groups only. Breaking apart a double sugar into its two simple sugars is accomplished by hydrolysis with the help of a type of enzyme called a disaccharidase. As building the larger sugar ejects a water molecule, breaking it down consumes a water molecule. These reactions are vital in metabolism. Each disaccharide is broken down with the help of a corresponding disaccharidase (sucrase, lactase, and maltase) .

Structure

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


  Mrv0541 02241220592D          

 53 60  0  0  1  0            999 V2000
   -3.2257   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -2.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3685   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -4.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -2.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0996   -2.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2760   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3712   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -2.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5651   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1118   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5826   -3.8994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9529   -4.6366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4996   -5.3259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6760   -5.2779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3057   -4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -5.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -5.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -6.7524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7868   -7.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3335   -8.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5099   -8.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1396   -7.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5929   -6.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -6.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2110   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -2.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  3  7  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  1  0  0  0
 30 29  1  1  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
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 23 41  1  1  0  0  0
 22 42  1  6  0  0  0
 17 43  1  1  0  0  0
 15 44  1  6  0  0  0
  8 45  1  1  0  0  0
  7 46  1  6  0  0  0
  4 47  1  0  0  0  0
 48 47  1  1  0  0  0
  2 48  1  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 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
M  END

HMDB0302324
     RDKit          3D
Bioside
115122  0  0  0  0  0  0  0  0999 V2000
   -8.2698   -2.1807    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377   -0.8690    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4655   -0.5964    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394    0.7931   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.5835   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.4579   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.6809    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.3091    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    1.5658    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.7293   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6706   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.1900   -1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9241    0.0200   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.8654   -2.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4456    0.2674   -2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -0.3807   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2238   -1.5654   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -2.4073   -2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.5888   -1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6524    0.1645   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.0743   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1733   -1.4488    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   -1.6657    0.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2875   -2.4218    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -3.6680    1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089   -0.4812    0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8892   -0.1843   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    0.7649    1.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9989    0.9727    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.6937    1.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7253    1.9839    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    1.9258   -1.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5576    3.0014   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.7178   -1.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9753    2.9323   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.9604   -1.9462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8834   -0.8730   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.1968   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.6769   -0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2510   -1.5067    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.7226   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -1.6335    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -1.6512    1.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0400   -2.6353    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.3767    1.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4671    0.3840    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.3173    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703    0.2387    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6140    0.5190    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3832    1.7621    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9474    1.4792   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8915    0.9520   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446   -0.1510   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -3.0348    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410   -2.2549   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -2.2423    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -0.9985    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -1.3317   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    0.6379   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    2.1191   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    2.2564    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.1392   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.2522   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.6473    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    2.3060    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.6461    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.4094    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.2408   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.1283    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    1.7438    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.0548   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.5966   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -0.7680   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.1434   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.3238   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2751   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    0.6669   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    0.2198   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9291   -2.3959   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.8827    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -2.6284    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609   -4.0474    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1547   -0.7698    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    0.0748   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    1.6838    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    1.9521    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432    0.2644    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    2.6590    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.1018   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    3.6552   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.1108   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.5929   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.8918   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.0975   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2877   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.7269   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.7590    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.9452    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.4638    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.1307   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -2.6823    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.5110    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.9681    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -2.7370   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220592D          

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M  END
> <DATABASE_ID>
HMDB0302324

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1C2C(CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4C[C@H](O)[C@]23C)O[C@]11CCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
MTZLHTRAIKFJLJ-PYUCPRTRSA-N

> <FORMULA>
C38H62O15

> <MOLECULAR_WEIGHT>
758.8899

> <EXACT_MASS>
758.408871314

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.11152093390956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.8794738563333354

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.479667059387108

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.937172647178622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
182.64790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302324
     RDKit          3D
Bioside
115122  0  0  0  0  0  0  0  0999 V2000
   -8.2698   -2.1807    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377   -0.8690    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4492    1.5835   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0674    0.6809    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.3091    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    1.5658    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9474    1.4792   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1410   -2.2549   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -2.2423    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -0.9985    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -1.3317   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    0.6379   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    2.1191   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    2.2564    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.1392   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.2522   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.6473    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    2.3060    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.6461    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.4094    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.2408   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3432    1.7438    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.0548   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.5966   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -0.7680   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.1434   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.3238   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2751   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    0.6669   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    0.2198   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9291   -2.3959   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.8827    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -2.6284    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609   -4.0474    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1547   -0.7698    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    0.0748   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    1.6838    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    1.9521    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432    0.2644    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    2.6590    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.1018   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    3.6552   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.1108   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.5929   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.8918   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.0975   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2877   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.7269   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.7590    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.9452    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.4638    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.1307   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -2.6823    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.5110    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.9681    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -2.7370   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -0.3179    3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.7910    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.2324    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -0.3165    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1999    0.6380    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385    2.5734    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2057    2.0146    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3199    2.4429   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7699    0.7525   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3653    0.6235   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1903    1.7794   -1.2418 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      -6.021  -3.279   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.789  -4.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.421  -5.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.671  -7.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.303  -7.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.208  -6.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.899  -5.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.053  -3.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.515  -4.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.176  -5.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.670  -6.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.021  -8.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.558  -8.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.405  -6.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.713  -5.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.560  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.097  -4.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.788  -5.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.942  -7.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.326  -5.813   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.017  -7.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.554  -7.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.245  -8.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.399  -9.942   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.862  -9.852   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.171  -8.476   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.016 -11.139   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.478 -11.049   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.090 -11.318   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.244 -12.604   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.935 -13.981   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.089 -15.267   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.552 -15.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.861 -13.802   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.707 -12.515   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.323 -13.712   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.632 -12.336   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.706 -16.465   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.780 -16.644   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.473 -14.070   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.783  -8.744   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.400  -5.992   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.943  -3.061   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.022  -4.168   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.744  -2.613   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.730  -3.980   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.193  -7.260   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.884  -5.884   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.861  -7.075   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.380  -6.825   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.924  -5.384   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.948  -4.193   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.428  -4.443   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    3    8   46                                             
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   44                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   23                                                            
CONECT   42   22                                                            
CONECT   43   17                                                            
CONECT   44   15                                                            
CONECT   45    8                                                            
CONECT   46    7                                                            
CONECT   47    4   48                                                       
CONECT   48   47    2   49   53                                             
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0302324
HETATM    1  C1  UNL     1      -8.270  -2.181   0.612  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.638  -0.869   1.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.466  -0.596   0.271  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.739   0.793  -0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.449   1.584  -0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.490   0.458  -0.079  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.067   0.681   0.037  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.500   1.309   1.244  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.011   1.566   0.973  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.485   0.729  -0.130  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.025   0.671  -0.033  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.551   0.190  -1.334  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.924   0.020  -1.253  1.00  0.00           O  
HETATM   14  C13 UNL     1       3.664   0.865  -2.017  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.446   0.267  -2.999  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.576  -0.381  -2.526  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.224  -1.565  -1.658  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.445  -2.407  -2.484  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.540   0.589  -1.822  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.652   0.165  -0.524  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.911  -0.074  -0.055  1.00  0.00           C  
HETATM   22  O5  UNL     1       8.173  -1.449   0.118  1.00  0.00           O  
HETATM   23  C18 UNL     1       9.417  -1.666   0.675  1.00  0.00           C  
HETATM   24  C19 UNL     1       9.287  -2.422   1.985  1.00  0.00           C  
HETATM   25  O6  UNL     1       8.675  -3.668   1.783  1.00  0.00           O  
HETATM   26  C20 UNL     1      10.309  -0.481   0.761  1.00  0.00           C  
HETATM   27  O7  UNL     1      10.889  -0.184  -0.491  1.00  0.00           O  
HETATM   28  C21 UNL     1       9.717   0.765   1.314  1.00  0.00           C  
HETATM   29  O8  UNL     1       9.999   0.973   2.665  1.00  0.00           O  
HETATM   30  C22 UNL     1       8.208   0.694   1.175  1.00  0.00           C  
HETATM   31  O9  UNL     1       7.725   1.984   1.080  1.00  0.00           O  
HETATM   32  C23 UNL     1       5.833   1.926  -1.886  1.00  0.00           C  
HETATM   33  O10 UNL     1       6.558   3.001  -1.477  1.00  0.00           O  
HETATM   34  C24 UNL     1       4.527   1.718  -1.110  1.00  0.00           C  
HETATM   35  O11 UNL     1       3.975   2.932  -0.803  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.835  -0.960  -1.946  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.883  -0.873  -3.343  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.554  -1.197  -1.545  1.00  0.00           C  
HETATM   39  C27 UNL     1      -0.974  -0.677  -0.188  1.00  0.00           C  
HETATM   40  C28 UNL     1      -0.251  -1.507   0.848  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.459  -0.723  -0.058  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.947  -1.634   1.011  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.406  -1.651   1.240  1.00  0.00           C  
HETATM   44  O13 UNL     1      -5.040  -2.635   0.441  1.00  0.00           O  
HETATM   45  C32 UNL     1      -5.142  -0.377   1.010  1.00  0.00           C  
HETATM   46  C33 UNL     1      -5.467   0.384   2.246  1.00  0.00           C  
HETATM   47  O14 UNL     1      -7.786   1.317   0.415  1.00  0.00           O  
HETATM   48  C34 UNL     1      -8.570   0.239   0.737  1.00  0.00           C  
HETATM   49  C35 UNL     1      -9.614   0.519   1.770  1.00  0.00           C  
HETATM   50  C36 UNL     1     -10.383   1.762   1.315  1.00  0.00           C  
HETATM   51  C37 UNL     1     -10.947   1.479  -0.052  1.00  0.00           C  
HETATM   52  C38 UNL     1      -9.891   0.952  -0.998  1.00  0.00           C  
HETATM   53  O15 UNL     1      -9.245  -0.151  -0.443  1.00  0.00           O  
HETATM   54  H1  UNL     1      -7.722  -3.035   1.059  1.00  0.00           H  
HETATM   55  H2  UNL     1      -8.141  -2.255  -0.486  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.322  -2.242   0.937  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.473  -0.999   2.179  1.00  0.00           H  
HETATM   58  H5  UNL     1      -6.259  -1.332  -0.533  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.976   0.638  -1.375  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.297   2.119  -1.121  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.470   2.256   0.705  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.650  -0.139  -1.033  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.726   1.252  -0.851  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.510   0.647   2.142  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.939   2.306   1.429  1.00  0.00           H  
HETATM   66  H13 UNL     1      -0.845   2.646   0.683  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.400   1.409   1.878  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.709   1.241  -1.109  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.381   0.128   0.855  1.00  0.00           H  
HETATM   70  H17 UNL     1       1.343   1.744   0.135  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.423   1.055  -2.058  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.029   1.597  -2.607  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.119  -0.768  -3.410  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.188  -2.143  -1.541  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.753  -1.324  -0.710  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.385  -3.275  -2.011  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.512   0.667  -2.350  1.00  0.00           H  
HETATM   78  H25 UNL     1       8.625   0.220  -0.860  1.00  0.00           H  
HETATM   79  H26 UNL     1       9.929  -2.396  -0.024  1.00  0.00           H  
HETATM   80  H27 UNL     1       8.616  -1.883   2.695  1.00  0.00           H  
HETATM   81  H28 UNL     1      10.278  -2.628   2.426  1.00  0.00           H  
HETATM   82  H29 UNL     1       8.961  -4.047   0.905  1.00  0.00           H  
HETATM   83  H30 UNL     1      11.155  -0.770   1.453  1.00  0.00           H  
HETATM   84  H31 UNL     1      11.814   0.075  -0.347  1.00  0.00           H  
HETATM   85  H32 UNL     1      10.044   1.684   0.766  1.00  0.00           H  
HETATM   86  H33 UNL     1      10.043   1.952   2.837  1.00  0.00           H  
HETATM   87  H34 UNL     1       7.743   0.264   2.094  1.00  0.00           H  
HETATM   88  H35 UNL     1       8.426   2.659   0.997  1.00  0.00           H  
HETATM   89  H36 UNL     1       5.467   2.102  -2.953  1.00  0.00           H  
HETATM   90  H37 UNL     1       6.630   3.655  -2.214  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.800   1.111  -0.229  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.706   3.593  -0.714  1.00  0.00           H  
HETATM   93  H40 UNL     1       1.428  -1.892  -1.717  1.00  0.00           H  
HETATM   94  H41 UNL     1       0.329  -0.098  -3.672  1.00  0.00           H  
HETATM   95  H42 UNL     1      -0.828  -2.288  -1.565  1.00  0.00           H  
HETATM   96  H43 UNL     1      -1.272  -0.727  -2.280  1.00  0.00           H  
HETATM   97  H44 UNL     1       0.758  -1.759   0.403  1.00  0.00           H  
HETATM   98  H45 UNL     1      -0.139  -0.945   1.801  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.712  -2.464   1.081  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.877  -1.131  -1.027  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.687  -2.682   0.666  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.350  -1.511   1.952  1.00  0.00           H  
HETATM  103  H50 UNL     1      -4.596  -1.968   2.289  1.00  0.00           H  
HETATM  104  H51 UNL     1      -4.474  -2.737  -0.357  1.00  0.00           H  
HETATM  105  H52 UNL     1      -5.345  -0.318   3.115  1.00  0.00           H  
HETATM  106  H53 UNL     1      -6.499   0.791   2.284  1.00  0.00           H  
HETATM  107  H54 UNL     1      -4.809   1.232   2.466  1.00  0.00           H  
HETATM  108  H55 UNL     1     -10.346  -0.317   1.741  1.00  0.00           H  
HETATM  109  H56 UNL     1      -9.200   0.638   2.787  1.00  0.00           H  
HETATM  110  H57 UNL     1      -9.639   2.573   1.214  1.00  0.00           H  
HETATM  111  H58 UNL     1     -11.206   2.015   2.001  1.00  0.00           H  
HETATM  112  H59 UNL     1     -11.320   2.443  -0.500  1.00  0.00           H  
HETATM  113  H60 UNL     1     -11.770   0.752  -0.053  1.00  0.00           H  
HETATM  114  H61 UNL     1     -10.365   0.624  -1.934  1.00  0.00           H  
HETATM  115  H62 UNL     1      -9.190   1.779  -1.242  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   48   57
CONECT    3    4   45   58
CONECT    4    5   47   59
CONECT    5    6   60   61
CONECT    6    7   45   62
CONECT    7    8   41   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   39   68
CONECT   11   12   69   70
CONECT   12   13   36   71
CONECT   13   14
CONECT   14   15   34   72
CONECT   15   16
CONECT   16   17   19   73
CONECT   17   18   74   75
CONECT   18   76
CONECT   19   20   32   77
CONECT   20   21
CONECT   21   22   30   78
CONECT   22   23
CONECT   23   24   26   79
CONECT   24   25   80   81
CONECT   25   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   30   85
CONECT   29   86
CONECT   30   31   87
CONECT   31   88
CONECT   32   33   34   89
CONECT   33   90
CONECT   34   35   91
CONECT   35   92
CONECT   36   37   38   93
CONECT   37   94
CONECT   38   39   95   96
CONECT   39   40   41
CONECT   40   97   98   99
CONECT   41   42  100
CONECT   42   43  101  102
CONECT   43   44   45  103
CONECT   44  104
CONECT   45   46
CONECT   46  105  106  107
CONECT   47   48
CONECT   48   49   53
CONECT   49   50  108  109
CONECT   50   51  110  111
CONECT   51   52  112  113
CONECT   52   53  114  115
END

HMDB0302324
     RDKit          3D
Bioside
115122  0  0  0  0  0  0  0  0999 V2000
   -8.2698   -2.1807    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377   -0.8690    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4655   -0.5964    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394    0.7931   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.5835   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.4579   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.6809    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.3091    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    1.5658    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.7293   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6706   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.1900   -1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9241    0.0200   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.8654   -2.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4456    0.2674   -2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -0.3807   -2.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2238   -1.5654   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -2.4073   -2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.5888   -1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6524    0.1645   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.0743   -0.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1733   -1.4488    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   -1.6657    0.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2875   -2.4218    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -3.6680    1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089   -0.4812    0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8892   -0.1843   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    0.7649    1.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9989    0.9727    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.6937    1.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7253    1.9839    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    1.9258   -1.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5576    3.0014   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.7178   -1.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9753    2.9323   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.9604   -1.9462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8834   -0.8730   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.1968   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.6769   -0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2510   -1.5067    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.7226   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -1.6335    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -1.6512    1.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0400   -2.6353    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.3767    1.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4671    0.3840    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.3173    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703    0.2387    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6140    0.5190    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3832    1.7621    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9474    1.4792   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8915    0.9520   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446   -0.1510   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -3.0348    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410   -2.2549   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -2.2423    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -0.9985    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -1.3317   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    0.6379   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    2.1191   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    2.2564    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.1392   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.2522   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.6473    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    2.3060    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.6461    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.4094    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.2408   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.1283    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    1.7438    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.0548   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.5966   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -0.7680   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.1434   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.3238   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2751   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    0.6669   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    0.2198   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9291   -2.3959   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.8827    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -2.6284    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609   -4.0474    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1547   -0.7698    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    0.0748   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    1.6838    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    1.9521    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432    0.2644    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    2.6590    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.1018   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    3.6552   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.1108   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.5929   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.8918   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.0975   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2877   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.7269   -2.2802 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

C₃₈H₆₂O₁₅

Average Molecular Weight

758.8899

Monoisotopic Molecular Weight

758.408871314

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C2C(CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4C[C@H](O)[C@]23C)O[C@]11CCCCO1

InChI Identifier

InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1

InChI Key

MTZLHTRAIKFJLJ-PYUCPRTRSA-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

Substituents

Steroidal saponin
12-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Horseradish (FooDB: FOOD00018)

Process

Not Available

Role

Not Available

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
logP	-0.51	ALOGPS
logP	-0.88	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.65 m³·mol⁻¹	ChemAxon
Polarizability	81.11 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	263.791	32859911
AllCCS	[M+H-H2O]+	263.751	32859911
AllCCS	[M+Na]+	263.776	32859911
AllCCS	[M+NH4]+	263.785	32859911
AllCCS	[M-H]-	248.904	32859911
AllCCS	[M+Na-2H]-	253.752	32859911
AllCCS	[M+HCOO]-	259.159	32859911
DeepCCS	[M-2H]-	294.027	30932474
DeepCCS	[M+Na]+	267.806	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 10V, Positive-QTOF	splash10-00my-4001871900-8fc4e1a1f0d147d94ce0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 20V, Positive-QTOF	splash10-00n0-2102940100-ca351ab54508fe3f6e7b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 40V, Positive-QTOF	splash10-052r-6204920100-26e0a4943f4fa55da299	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 10V, Negative-QTOF	splash10-0a4i-5311542900-88e8958b3296807ab769	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 20V, Negative-QTOF	splash10-003r-2402940300-f8cd339ec96664980114	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 40V, Negative-QTOF	splash10-001i-6602910000-f8d3e682fe909ab13adb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 10V, Positive-QTOF	splash10-052b-0501330900-22e941333a593820faf1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 20V, Positive-QTOF	splash10-0002-4903451600-b1f23e2e43a48d257fb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 40V, Positive-QTOF	splash10-0005-9520112000-33eb55029ca5cb9ffa87	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 10V, Negative-QTOF	splash10-0a4i-0000030900-f120be1cb698bb186e44	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 20V, Negative-QTOF	splash10-0a4i-6301333900-39913bac403a5c8c4a46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioside 40V, Negative-QTOF	splash10-0a59-9310731000-dfddfb81ece9dce932b5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004142

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Disaccharide

METLIN ID

Not Available

PubChem Compound

3084119

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

Not Available

Showing metabocard for Bioside (HMDB0302324)

MOL for HMDB0302324 (Bioside)

3D MOL for HMDB0302324 (Bioside)

3D SDF for HMDB0302324 (Bioside)

3D-SDF for HMDB0302324 (Bioside)

PDB for HMDB0302324 (Bioside)

3D PDB for HMDB0302324 (Bioside)

SMILES for HMDB0302324 (Bioside)

INCHI for HMDB0302324 (Bioside)

Structure for HMDB0302324 (Bioside)

3D Structure for HMDB0302324 (Bioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra