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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:49 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030914

Secondary Accession Numbers

HMDB30914

Metabolite Identification

Common Name

Alliospiroside C

Description

Alliospiroside C 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. Based on a literature review a significant number of articles have been published on Alliospiroside C.

Structure

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

  Mrv0541 05061305352D          

 51 58  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
 37 27  1  0  0  0  0
 38 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 20  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 15  1  0  0  0  0
 46 35  1  0  0  0  0
 47 14  1  0  0  0  0
 47 38  1  0  0  0  0
 48 18  1  0  0  0  0
 48 34  1  0  0  0  0
 49 27  1  0  0  0  0
 49 35  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 26  1  0  0  0  0
 51 38  1  0  0  0  0
M  END

HMDB0030914
     RDKit          3D
Alliospiroside C
111118  0  0  0  0  0  0  0  0999 V2000
    7.3299   -1.0999    4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -1.1943    5.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -1.8668    3.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.6783    3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3787    4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.0361    5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.1402    5.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    1.2163    4.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.3625    3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.6282    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.1633    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.8326    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.5063   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    1.4263   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.7638   -3.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.4415   -3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.0233   -4.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.6704   -5.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -3.0030   -5.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.5676   -3.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.4184   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -0.5069   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.0121   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.4326    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -1.2402    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -1.7138    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -2.9571    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.7103   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.9558   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.6755   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.5943   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    1.6324   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    2.6126   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    3.4137   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.8650    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    3.4136   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    2.3092    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    3.4288   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    4.5937   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    2.1857   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.2906   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.3642   -2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -2.8105   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.9357   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4655   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5030   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4569    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.6488    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2257    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.5487    2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.8916    3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -2.0209    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855   -0.2051    5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -1.0491    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.8611    5.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.6425    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.9809    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8787    5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.8473    6.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.2818    6.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5691    5.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.7343    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.5551    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.9032    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.9533    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.7384   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    2.2745   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.9339   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.3747   -4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2259   -5.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.7369   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2340   -6.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.6010   -5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -0.7922   -4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.5062   -4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -2.4020   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.1292   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.6489    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -2.0773    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -1.0272    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -3.6100    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6805   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -3.1795   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.8297   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    1.2382   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    4.4709   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    2.1929    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    3.7080    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.2982   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    4.3657    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.9761    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    3.4787   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    4.7267   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    2.5263   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461    0.8748   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -3.2375   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -2.9288   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.4860   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.4964   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.8768   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.3151   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.1119   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.0310   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.5387    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6639   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.6217    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.1649    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    0.5344    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.1419    4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.6646    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.1051    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 50108  1  0
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 51110  1  0
 51111  1  0
M  END

  Mrv0541 05061305352D          

 51 58  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
 19 10  1  0  0  0  0
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 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
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 25 15  1  0  0  0  0
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 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
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 29 18  1  0  0  0  0
 30 25  1  0  0  0  0
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 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
 37 27  1  0  0  0  0
 38 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 20  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 15  1  0  0  0  0
 46 35  1  0  0  0  0
 47 14  1  0  0  0  0
 47 38  1  0  0  0  0
 48 18  1  0  0  0  0
 48 34  1  0  0  0  0
 49 27  1  0  0  0  0
 49 35  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 26  1  0  0  0  0
 51 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030914

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

> <INCHI_KEY>
CEUOJNPNKKLCDB-UHFFFAOYSA-N

> <FORMULA>
C38H60O13

> <MOLECULAR_WEIGHT>
724.8752

> <EXACT_MASS>
724.403392006

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.73494589702766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7803630403333306

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.781929825305877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12542249105897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101075

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
180.06130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030914
     RDKit          3D
Alliospiroside C
111118  0  0  0  0  0  0  0  0999 V2000
    7.3299   -1.0999    4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -1.1943    5.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -1.8668    3.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.6783    3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3787    4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.0361    5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.1402    5.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    1.2163    4.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.3625    3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.6282    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.1633    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.8326    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.5063   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    1.4263   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.7638   -3.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.4415   -3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.0233   -4.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.6704   -5.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -3.0030   -5.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.5676   -3.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.4184   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -0.5069   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.0121   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.4326    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -1.2402    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -1.7138    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -2.9571    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.7103   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.9558   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.6755   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.5943   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    1.6324   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    2.6126   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    3.4137   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.8650    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    3.4136   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    2.3092    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    3.4288   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    4.5937   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    2.1857   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.2906   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.3642   -2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -2.8105   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.9357   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4655   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5030   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4569    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.6488    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2257    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.5487    2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.8916    3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -2.0209    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855   -0.2051    5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -1.0491    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.8611    5.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.6425    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.9809    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8787    5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.8473    6.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.2818    6.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5691    5.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.7343    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.5551    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.9032    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.9533    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.7384   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    2.2745   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.9339   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.3747   -4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2259   -5.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.7369   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2340   -6.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.6010   -5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -0.7922   -4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.5062   -4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -2.4020   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.1292   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.6489    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -2.0773    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -1.0272    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -3.6100    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6805   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -3.1795   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.8297   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    1.2382   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    4.4709   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    2.1929    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    3.7080    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.2982   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    4.3657    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.9761    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    3.4787   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    4.7267   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    2.5263   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461    0.8748   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -3.2375   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -2.9288   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.4860   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.4964   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.8768   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.3151   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.1119   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.0310   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.5387    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6639   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.6217    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.1649    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    0.5344    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.1419    4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.6646    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.1051    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.883 -12.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.733 -12.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.047  -6.825   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.344  -8.387   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6    7   19                                                       
CONECT    7    6   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   36                                                       
CONECT   10   19   20                                                       
CONECT   11   20   27                                                       
CONECT   12   23   26                                                       
CONECT   13   24   38                                                       
CONECT   14   16   47                                                       
CONECT   15   25   46                                                       
CONECT   16    1   14   24                                                  
CONECT   17    2   28   38                                                  
CONECT   18    3   29   48                                                  
CONECT   19    6   10   37                                                  
CONECT   20   10   11   39                                                  
CONECT   21    7   22   23                                                  
CONECT   22    8   21   37                                                  
CONECT   23   12   21   36                                                  
CONECT   24   13   16   40                                                  
CONECT   25   15   30   41                                                  
CONECT   26   12   28   51                                                  
CONECT   27   11   37   49                                                  
CONECT   28   17   26   36                                                  
CONECT   29   18   31   42                                                  
CONECT   30   25   33   43                                                  
CONECT   31   29   32   44                                                  
CONECT   32   31   34   45                                                  
CONECT   33   30   35   50                                                  
CONECT   34   32   48   50                                                  
CONECT   35   33   46   49                                                  
CONECT   36    4    9   23   28                                             
CONECT   37    5   19   22   27                                             
CONECT   38   13   17   47   51                                             
CONECT   39   20                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   15   35                                                       
CONECT   47   14   38                                                       
CONECT   48   18   34                                                       
CONECT   49   27   35                                                       
CONECT   50   33   34                                                       
CONECT   51   26   38                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0030914
HETATM    1  C1  UNL     1       7.330  -1.100   4.743  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.841  -1.194   5.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.159  -1.867   3.944  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.815  -1.678   3.825  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.385  -0.379   4.052  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.767   0.036   5.404  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.275   0.140   5.474  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.801   1.216   4.807  1.00  0.00           O  
HETATM    9  O3  UNL     1       1.998  -0.362   3.786  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.898  -0.628   2.425  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.840   0.163   1.708  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.506   0.833   0.540  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.742   0.506  -0.724  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.153   1.426  -1.853  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.122   0.764  -3.165  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.749  -0.441  -3.419  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.749  -1.023  -4.781  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.594  -1.670  -5.046  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.345  -3.003  -5.353  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.594  -1.568  -3.980  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.233  -1.418  -2.551  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.990  -0.507  -1.846  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.873  -1.012  -0.947  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.937  -0.433   0.302  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.674  -1.240   1.127  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.992  -1.714   0.635  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.249  -2.957   1.211  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.163  -1.710  -0.872  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.709  -2.956  -1.310  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.289  -0.676  -1.519  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.505   0.594  -1.229  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.486   1.632  -2.059  1.00  0.00           C  
HETATM   33  O10 UNL     1      -3.579   2.613  -1.790  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.738   3.414  -0.728  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.861   2.865   0.418  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.156   3.414  -0.246  1.00  0.00           C  
HETATM   37  O11 UNL     1      -5.397   2.309   0.577  1.00  0.00           O  
HETATM   38  C27 UNL     1      -6.081   3.429  -1.434  1.00  0.00           C  
HETATM   39  O12 UNL     1      -5.835   4.594  -2.146  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.884   2.186  -2.286  1.00  0.00           C  
HETATM   41  O13 UNL     1      -6.898   1.291  -2.040  1.00  0.00           O  
HETATM   42  C29 UNL     1       0.238  -1.364  -2.369  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.724  -2.810  -2.563  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.799  -0.936  -1.062  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.219  -1.466  -0.975  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.264  -0.503  -0.596  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.950   0.457   0.526  1.00  0.00           C  
HETATM   48  C35 UNL     1       3.886   1.649   0.285  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.195  -0.226   1.800  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.838   0.549   2.919  1.00  0.00           C  
HETATM   51  C38 UNL     1       3.278   1.892   3.196  1.00  0.00           C  
HETATM   52  H1  UNL     1       7.862  -2.021   5.096  1.00  0.00           H  
HETATM   53  H2  UNL     1       7.786  -0.205   5.201  1.00  0.00           H  
HETATM   54  H3  UNL     1       7.488  -1.049   3.647  1.00  0.00           H  
HETATM   55  H4  UNL     1       5.793  -1.861   5.975  1.00  0.00           H  
HETATM   56  H5  UNL     1       5.738  -1.642   3.024  1.00  0.00           H  
HETATM   57  H6  UNL     1       5.306  -2.981   4.082  1.00  0.00           H  
HETATM   58  H7  UNL     1       3.273   0.879   5.869  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.521  -0.847   6.075  1.00  0.00           H  
HETATM   60  H9  UNL     1       5.514   0.282   6.570  1.00  0.00           H  
HETATM   61  H10 UNL     1       6.589   1.569   5.303  1.00  0.00           H  
HETATM   62  H11 UNL     1       1.733  -1.734   2.346  1.00  0.00           H  
HETATM   63  H12 UNL     1       0.037  -0.555   1.439  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.309   0.903   2.367  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.409   1.953   0.664  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.316   0.738  -0.470  1.00  0.00           H  
HETATM   67  H16 UNL     1       0.407   2.274  -1.936  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.105   1.934  -1.623  1.00  0.00           H  
HETATM   69  H18 UNL     1       1.463   1.375  -4.024  1.00  0.00           H  
HETATM   70  H19 UNL     1       0.964  -0.226  -5.527  1.00  0.00           H  
HETATM   71  H20 UNL     1       1.577  -1.737  -4.868  1.00  0.00           H  
HETATM   72  H21 UNL     1      -0.929  -1.234  -6.025  1.00  0.00           H  
HETATM   73  H22 UNL     1      -1.079  -3.601  -5.042  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.354  -0.792  -4.309  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.236  -2.506  -4.074  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.558  -2.402  -2.063  1.00  0.00           H  
HETATM   77  H26 UNL     1      -2.872  -2.129  -0.901  1.00  0.00           H  
HETATM   78  H27 UNL     1      -3.808  -0.649   2.088  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.993  -2.077   1.468  1.00  0.00           H  
HETATM   80  H29 UNL     1      -5.781  -1.027   1.038  1.00  0.00           H  
HETATM   81  H30 UNL     1      -4.513  -3.610   1.095  1.00  0.00           H  
HETATM   82  H31 UNL     1      -6.227  -1.681  -1.156  1.00  0.00           H  
HETATM   83  H32 UNL     1      -5.193  -3.179  -2.140  1.00  0.00           H  
HETATM   84  H33 UNL     1      -4.145  -0.830  -2.595  1.00  0.00           H  
HETATM   85  H34 UNL     1      -4.196   1.238  -3.082  1.00  0.00           H  
HETATM   86  H35 UNL     1      -3.408   4.471  -0.939  1.00  0.00           H  
HETATM   87  H36 UNL     1      -3.464   2.193   1.029  1.00  0.00           H  
HETATM   88  H37 UNL     1      -2.418   3.708   0.983  1.00  0.00           H  
HETATM   89  H38 UNL     1      -2.035   2.298  -0.031  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.317   4.366   0.327  1.00  0.00           H  
HETATM   91  H40 UNL     1      -6.306   1.976   0.293  1.00  0.00           H  
HETATM   92  H41 UNL     1      -7.118   3.479  -1.056  1.00  0.00           H  
HETATM   93  H42 UNL     1      -4.885   4.727  -2.326  1.00  0.00           H  
HETATM   94  H43 UNL     1      -5.998   2.526  -3.333  1.00  0.00           H  
HETATM   95  H44 UNL     1      -7.246   0.875  -2.891  1.00  0.00           H  
HETATM   96  H45 UNL     1       1.131  -3.237  -1.601  1.00  0.00           H  
HETATM   97  H46 UNL     1       1.488  -2.929  -3.314  1.00  0.00           H  
HETATM   98  H47 UNL     1      -0.171  -3.486  -2.721  1.00  0.00           H  
HETATM   99  H48 UNL     1       0.180  -1.496  -0.289  1.00  0.00           H  
HETATM  100  H49 UNL     1       2.564  -1.877  -1.972  1.00  0.00           H  
HETATM  101  H50 UNL     1       2.264  -2.315  -0.236  1.00  0.00           H  
HETATM  102  H51 UNL     1       4.145  -1.112  -0.221  1.00  0.00           H  
HETATM  103  H52 UNL     1       3.730   0.031  -1.475  1.00  0.00           H  
HETATM  104  H53 UNL     1       4.820   1.539   0.886  1.00  0.00           H  
HETATM  105  H54 UNL     1       4.283   1.664  -0.768  1.00  0.00           H  
HETATM  106  H55 UNL     1       3.377   2.622   0.410  1.00  0.00           H  
HETATM  107  H56 UNL     1       3.807  -1.165   1.694  1.00  0.00           H  
HETATM  108  H57 UNL     1       4.935   0.534   2.772  1.00  0.00           H  
HETATM  109  H58 UNL     1       3.256   2.142   4.303  1.00  0.00           H  
HETATM  110  H59 UNL     1       3.981   2.665   2.760  1.00  0.00           H  
HETATM  111  H60 UNL     1       2.270   2.105   2.860  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    7   55
CONECT    3    4   56   57
CONECT    4    5
CONECT    5    6    9   50
CONECT    6    7   58   59
CONECT    7    8   60
CONECT    8   61
CONECT    9   10
CONECT   10   11   49   62
CONECT   11   12   63   64
CONECT   12   13   47   65
CONECT   13   14   44   66
CONECT   14   15   67   68
CONECT   15   16   16   69
CONECT   16   17   42
CONECT   17   18   70   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   74   75
CONECT   21   22   42   76
CONECT   22   23
CONECT   23   24   30   77
CONECT   24   25
CONECT   25   26   78   79
CONECT   26   27   28   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   84
CONECT   31   32
CONECT   32   33   40   85
CONECT   33   34
CONECT   34   35   36   86
CONECT   35   87   88   89
CONECT   36   37   38   90
CONECT   37   91
CONECT   38   39   40   92
CONECT   39   93
CONECT   40   41   94
CONECT   41   95
CONECT   42   43   44
CONECT   43   96   97   98
CONECT   44   45   99
CONECT   45   46  100  101
CONECT   46   47  102  103
CONECT   47   48   49
CONECT   48  104  105  106
CONECT   49   50  107
CONECT   50   51  108
CONECT   51  109  110  111
END

HMDB0030914
     RDKit          3D
Alliospiroside C
111118  0  0  0  0  0  0  0  0999 V2000
    7.3299   -1.0999    4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -1.1943    5.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -1.8668    3.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.6783    3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3787    4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.0361    5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.1402    5.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    1.2163    4.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.3625    3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.6282    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.1633    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.8326    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.5063   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    1.4263   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.7638   -3.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.4415   -3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.0233   -4.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.6704   -5.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -3.0030   -5.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.5676   -3.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.4184   -2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -0.5069   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.0121   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.4326    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -1.2402    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -1.7138    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -2.9571    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.7103   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.9558   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.6755   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.5943   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    1.6324   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    2.6126   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    3.4137   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.8650    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    3.4136   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    2.3092    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    3.4288   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    4.5937   -2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    2.1857   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.2906   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.3642   -2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -2.8105   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.9357   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4655   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5030   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4569    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.6488    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2257    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.5487    2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.8916    3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -2.0209    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855   -0.2051    5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -1.0491    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.8611    5.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.6425    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.9809    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8787    5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.8473    6.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.2818    6.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5691    5.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.7343    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.5551    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.9032    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.9533    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.7384   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    2.2745   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.9339   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.3747   -4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2259   -5.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.7369   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2340   -6.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.6010   -5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -0.7922   -4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.5062   -4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -2.4020   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.1292   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.6489    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -2.0773    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -1.0272    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -3.6100    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6805   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -3.1795   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.8297   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    1.2382   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    4.4709   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    2.1929    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    3.7080    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.2982   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    4.3657    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.9761    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    3.4787   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    4.7267   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    2.5263   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461    0.8748   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -3.2375   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -2.9288   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.4860   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.4964   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.8768   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.3151   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.1119   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.0310   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.5387    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6639   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.6217    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.1649    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    0.5344    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.1419    4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.6646    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.1051    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
  7  2  1  0
 49 10  1  0
 50  5  1  0
 47 12  1  0
 44 13  1  0
 42 16  1  0
 30 23  1  0
 40 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 10 62  1  0
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 30 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 49107  1  0
 50108  1  0
 51109  1  0
 51110  1  0
 51111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₃

Average Molecular Weight

724.8752

Monoisotopic Molecular Weight

724.403392006

IUPAC Name

2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

CAS Registry Number

114317-57-6

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

InChI Identifier

InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

InChI Key

CEUOJNPNKKLCDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
24-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030914)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030914)

Source

Endogenous

Endogenous (HMDB: HMDB0030914)

Plant

Plant (HMDB: HMDB0030914)

Animal

Animal (HMDB: HMDB0030914)

Exogenous

Food

Food (HMDB: HMDB0030914)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

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

Exogenous (HMDB: HMDB0030914)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030914)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030914)

Lipid metabolism pathway (HMDB: HMDB0030914)

Cellular process

Cell signaling (HMDB: HMDB0030914)

Biochemical process

Lipid transport (HMDB: HMDB0030914)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030914)

Molecular messenger

Signaling molecule (HMDB: HMDB0030914)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 225 °C	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	0.38 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.78	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	180.06 m³·mol⁻¹	ChemAxon
Polarizability	78.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	257.489	31661259
DarkChem	[M-H]-	247.876	31661259
DeepCCS	[M-2H]-	289.054	30932474
DeepCCS	[M+Na]+	263.573	30932474
AllCCS	[M+H]+	259.3	32859911
AllCCS	[M+H-H2O]+	259.0	32859911
AllCCS	[M+NH4]+	259.5	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	240.0	32859911
AllCCS	[M+Na-2H]-	244.7	32859911
AllCCS	[M+HCOO]-	250.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alliospiroside C	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	3886.8	Standard polar	33892256
Alliospiroside C	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	4725.0	Standard non polar	33892256
Alliospiroside C	CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	5487.3	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 - Alliospiroside C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliospiroside C GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 10V, Positive-QTOF	splash10-06vi-2100982500-776154a139d992aa3d0c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 20V, Positive-QTOF	splash10-01td-3110940000-c94f4352e8d3a00c188a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 40V, Positive-QTOF	splash10-002b-5314920000-ac6f2a5459a10388f169	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 10V, Negative-QTOF	splash10-05i3-9310452500-c2ed9f99032a1cb67304	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 20V, Negative-QTOF	splash10-06tb-2701960100-d539b1e83a0ef1d52022	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 40V, Negative-QTOF	splash10-01ow-9400500000-6832987c6c12a40509ba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 10V, Negative-QTOF	splash10-00di-0000001900-fd77d262224938f49ba6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 20V, Negative-QTOF	splash10-0fft-1000209200-b9db04ecd11d8903ffbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 40V, Negative-QTOF	splash10-0a5c-8700975100-7c131edd99146ce8e0fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 10V, Positive-QTOF	splash10-004i-0000321900-fb6e5c9f024faa1a4ad3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 20V, Positive-QTOF	splash10-01t9-0500961300-a54a5215d434cd7dc750	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliospiroside C 40V, Positive-QTOF	splash10-004l-5930430000-1b9e524e9efbdf81e0b9	2021-09-23	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

FDB002880

KNApSAcK ID

Not Available

Chemspider ID

3828548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4638509

PDB ID

Not Available

ChEBI ID

180758

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823661

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 Alliospiroside C (HMDB0030914)

MOL for HMDB0030914 (Alliospiroside C)

3D MOL for HMDB0030914 (Alliospiroside C)

3D SDF for HMDB0030914 (Alliospiroside C)

3D-SDF for HMDB0030914 (Alliospiroside C)

PDB for HMDB0030914 (Alliospiroside C)

3D PDB for HMDB0030914 (Alliospiroside C)

SMILES for HMDB0030914 (Alliospiroside C)

INCHI for HMDB0030914 (Alliospiroside C)

Structure for HMDB0030914 (Alliospiroside C)

3D Structure for HMDB0030914 (Alliospiroside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra