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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:35 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038382

Secondary Accession Numbers

HMDB38382

Metabolite Identification

Common Name

Desglucoparillin

Description

Desglucoparillin 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. Desglucoparillin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210322D          

 62 70  0  0  0  0            999 V2000
    0.8297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  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
 10 16  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
 14 16  1  0  0  0  0
 14 25  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
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 61  1  0  0  0  0
 48 49  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
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0038382
     RDKit          3D
Desglucoparillin
136144  0  0  0  0  0  0  0  0999 V2000
   12.5327    0.6924    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306    0.2526    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079   -0.8645    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -1.2073    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -1.0175    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456   -1.2438    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.1192    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    0.2838    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580    0.3406    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    0.8385    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.0853   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.1588   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.1293    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.9135    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.4500    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.5698    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3132   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.4352    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5255    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    1.6408    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    1.7422    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    0.4019    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.3162    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.5360    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -2.5554    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.8053    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -4.7030   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -5.9665   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -3.8948   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3363   -3.7964    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040   -2.9389   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -3.5838   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -1.7422   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -0.6330   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.7993    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106    2.6613    0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392    3.7889    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9743    3.4620    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370    2.4501    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2244    2.6862    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150    2.0898   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515    1.4603   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    3.2479   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0829    3.6850   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9635    4.3688   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8632    5.2713    0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    2.8682   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    4.0140   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.7902   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.7078   -1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.7155   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.0497   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.8915   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -2.2530   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.9465   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -2.3282   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -2.4334   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797   -1.1926   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -1.0955   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628   -1.1164   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -1.8195    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -1.7300    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542    0.7006    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341    1.7140    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3715    0.0166    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8715    1.1229    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2286   -0.4607    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787   -1.7708    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274   -0.4160   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174   -2.2207   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5230    0.7230    3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647   -0.2898    3.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    0.8749   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.7838    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    1.9461    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    0.7789   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.7722    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.6267    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    1.8117   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.7260    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.9542    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -1.1887    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -1.6416    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -0.2967    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.2176   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    0.6888   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    2.0865    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -0.1783    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777    0.4989    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.6494    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -4.2897    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -4.2928   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -4.7425   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -6.5585   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955   -4.9306   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507   -3.2514    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1115   -2.5789   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210322D          

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M  END
> <DATABASE_ID>
HMDB0038382

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3

> <INCHI_KEY>
UBMCTHWOOSUTHL-UHFFFAOYSA-N

> <FORMULA>
C45H74O17

> <MOLECULAR_WEIGHT>
887.0589

> <EXACT_MASS>
886.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
97.66375633073528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.067287965000003

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205927070655967

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759526803850454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009605

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
215.11210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038382
     RDKit          3D
Desglucoparillin
136144  0  0  0  0  0  0  0  0999 V2000
   12.5327    0.6924    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306    0.2526    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079   -0.8645    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -1.2073    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -1.0175    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456   -1.2438    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.1192    2.9718 C   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       1.549  -1.155   0.000  0.00  0.00           C+0
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HETATM    3  C   UNK     0       0.214  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.118  -2.695   0.000  0.00  0.00           C+0
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HETATM   29  O   UNK     0       9.223   2.392   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.452  -5.005   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.787  -4.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.787  -2.695   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.119  -1.925   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.119  -0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.453   0.385   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.453   1.925   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.119   2.695   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.119   4.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.787   5.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.787   6.545   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.119  -6.545   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.119  -5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.453  -4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.785  -5.005   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.120   1.925   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.785   2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.785   4.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.453   5.005   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.453   6.545   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.453  -2.695   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.785  -1.925   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.120  -2.695   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.120  -4.235   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.454  -5.005   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.454  -6.545   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.454  -0.385   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.454  -1.925   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.787  -2.695   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.787  -4.235   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -13.121  -5.005   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.120   5.005   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -13.121  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   10   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23                                                            
CONECT   25   14   18   26                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   20   28                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   31   41   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   36   45   47                                                  
CONECT   47   46   48   61                                                  
CONECT   48   38   47   49                                                  
CONECT   49   48                                                            
CONECT   50   33   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   52   56   58                                                  
CONECT   58   57   59   62                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   47                                                            
CONECT   62   58                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

COMPND    HMDB0038382
HETATM    1  C1  UNL     1      12.533   0.692   2.537  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.231   0.253   1.885  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.508  -0.864   0.905  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.164  -1.207   0.244  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.117  -1.017   1.285  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.546  -1.244   2.572  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.271  -0.119   2.972  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.559   0.284   1.241  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.758   0.341   0.131  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.357   0.838   0.418  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.471   0.085  -0.528  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.073  -0.159  -0.027  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.382   1.129   0.262  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.970   0.914   0.753  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.484  -0.450   0.406  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.024  -0.570   0.448  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.708   0.313  -0.520  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.208   1.435   0.171  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.598   1.526   0.080  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.123   1.641   1.334  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.513   1.742   1.390  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.196   0.402   1.324  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.906  -0.316   0.201  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.529  -1.536   0.153  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.571  -2.555   0.275  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.109  -3.805   0.222  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.408  -4.703  -0.794  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.985  -5.967  -0.817  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.574  -3.895  -0.016  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.336  -3.796   1.172  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.104  -2.939  -1.062  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.138  -3.584  -2.311  1.00  0.00           O  
HETATM   33  C24 UNL     1      -6.189  -1.742  -1.173  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.787  -0.633  -1.716  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.067   2.799   0.518  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.411   2.661   0.318  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.139   3.789   0.685  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.974   3.462   1.720  1.00  0.00           O  
HETATM   39  C27 UNL     1      -8.837   2.450   1.375  1.00  0.00           C  
HETATM   40  C28 UNL     1     -10.224   2.686   1.959  1.00  0.00           C  
HETATM   41  C29 UNL     1      -8.915   2.090  -0.065  1.00  0.00           C  
HETATM   42  O13 UNL     1     -10.151   1.460  -0.356  1.00  0.00           O  
HETATM   43  C30 UNL     1      -8.797   3.248  -1.022  1.00  0.00           C  
HETATM   44  O14 UNL     1     -10.083   3.685  -1.334  1.00  0.00           O  
HETATM   45  C31 UNL     1      -7.964   4.369  -0.437  1.00  0.00           C  
HETATM   46  O15 UNL     1      -8.863   5.271   0.148  1.00  0.00           O  
HETATM   47  C32 UNL     1      -4.395   2.868  -0.841  1.00  0.00           C  
HETATM   48  O16 UNL     1      -4.800   4.014  -1.495  1.00  0.00           O  
HETATM   49  C33 UNL     1      -2.890   2.790  -0.696  1.00  0.00           C  
HETATM   50  O17 UNL     1      -2.358   2.708  -1.983  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.074   0.716  -1.729  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.355   0.050  -1.984  1.00  0.00           C  
HETATM   53  C36 UNL     1       1.895  -0.891  -0.972  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.273  -2.253  -1.235  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.400  -0.946  -1.147  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.953  -2.328  -1.179  1.00  0.00           C  
HETATM   57  C40 UNL     1       5.377  -2.433  -0.705  1.00  0.00           C  
HETATM   58  C41 UNL     1       6.180  -1.193  -0.903  1.00  0.00           C  
HETATM   59  C42 UNL     1       6.407  -1.096  -2.427  1.00  0.00           C  
HETATM   60  C43 UNL     1       7.463  -1.116  -0.250  1.00  0.00           C  
HETATM   61  C44 UNL     1       7.825  -1.819   0.972  1.00  0.00           C  
HETATM   62  C45 UNL     1       7.025  -1.730   2.193  1.00  0.00           C  
HETATM   63  H1  UNL     1      12.454   0.701   3.642  1.00  0.00           H  
HETATM   64  H2  UNL     1      12.834   1.714   2.225  1.00  0.00           H  
HETATM   65  H3  UNL     1      13.371   0.017   2.264  1.00  0.00           H  
HETATM   66  H4  UNL     1      10.871   1.123   1.289  1.00  0.00           H  
HETATM   67  H5  UNL     1      12.229  -0.461   0.165  1.00  0.00           H  
HETATM   68  H6  UNL     1      11.879  -1.771   1.428  1.00  0.00           H  
HETATM   69  H7  UNL     1      10.027  -0.416  -0.547  1.00  0.00           H  
HETATM   70  H8  UNL     1      10.217  -2.221  -0.168  1.00  0.00           H  
HETATM   71  H9  UNL     1       9.523   0.723   3.048  1.00  0.00           H  
HETATM   72  H10 UNL     1      10.765  -0.290   3.962  1.00  0.00           H  
HETATM   73  H11 UNL     1       8.257   0.875  -0.681  1.00  0.00           H  
HETATM   74  H12 UNL     1       6.063   0.784   1.466  1.00  0.00           H  
HETATM   75  H13 UNL     1       6.389   1.946   0.185  1.00  0.00           H  
HETATM   76  H14 UNL     1       5.326   0.779  -1.412  1.00  0.00           H  
HETATM   77  H15 UNL     1       4.078  -0.772   0.914  1.00  0.00           H  
HETATM   78  H16 UNL     1       3.990   1.627   1.074  1.00  0.00           H  
HETATM   79  H17 UNL     1       3.466   1.812  -0.595  1.00  0.00           H  
HETATM   80  H18 UNL     1       1.292   1.726   0.478  1.00  0.00           H  
HETATM   81  H19 UNL     1       2.013   0.954   1.886  1.00  0.00           H  
HETATM   82  H20 UNL     1       1.864  -1.189   1.146  1.00  0.00           H  
HETATM   83  H21 UNL     1      -0.276  -1.642   0.356  1.00  0.00           H  
HETATM   84  H22 UNL     1      -0.322  -0.297   1.500  1.00  0.00           H  
HETATM   85  H23 UNL     1      -1.619  -0.218  -0.910  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.986   0.689  -0.530  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.709   2.086   2.456  1.00  0.00           H  
HETATM   88  H26 UNL     1      -4.822  -0.178   2.216  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.278   0.499   1.485  1.00  0.00           H  
HETATM   90  H28 UNL     1      -6.172  -1.649   1.035  1.00  0.00           H  
HETATM   91  H29 UNL     1      -4.912  -4.290   1.224  1.00  0.00           H  
HETATM   92  H30 UNL     1      -4.481  -4.293  -1.820  1.00  0.00           H  
HETATM   93  H31 UNL     1      -3.329  -4.742  -0.530  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.454  -6.558  -0.228  1.00  0.00           H  
HETATM   95  H33 UNL     1      -6.795  -4.931  -0.403  1.00  0.00           H  
HETATM   96  H34 UNL     1      -8.151  -3.251   1.040  1.00  0.00           H  
HETATM   97  H35 UNL     1      -8.111  -2.579  -0.851  1.00  0.00           H  
HETATM   98  H36 UNL     1      -7.837  -3.138  -2.850  1.00  0.00           H  
HETATM   99  H37 UNL     1      -5.370  -2.070  -1.885  1.00  0.00           H  
HETATM  100  H38 UNL     1      -6.093  -0.141  -2.246  1.00  0.00           H  
HETATM  101  H39 UNL     1      -4.861   3.822   0.966  1.00  0.00           H  
HETATM  102  H40 UNL     1      -6.424   4.579   1.087  1.00  0.00           H  
HETATM  103  H41 UNL     1      -8.452   1.532   1.921  1.00  0.00           H  
HETATM  104  H42 UNL     1     -10.986   2.222   1.304  1.00  0.00           H  
HETATM  105  H43 UNL     1     -10.415   3.797   1.918  1.00  0.00           H  
HETATM  106  H44 UNL     1     -10.335   2.295   2.983  1.00  0.00           H  
HETATM  107  H45 UNL     1      -8.162   1.296  -0.349  1.00  0.00           H  
HETATM  108  H46 UNL     1     -10.158   1.429  -1.366  1.00  0.00           H  
HETATM  109  H47 UNL     1      -8.307   2.873  -1.953  1.00  0.00           H  
HETATM  110  H48 UNL     1      -9.961   4.447  -1.977  1.00  0.00           H  
HETATM  111  H49 UNL     1      -7.377   4.917  -1.171  1.00  0.00           H  
HETATM  112  H50 UNL     1      -8.878   6.152  -0.344  1.00  0.00           H  
HETATM  113  H51 UNL     1      -4.720   1.980  -1.412  1.00  0.00           H  
HETATM  114  H52 UNL     1      -4.468   4.805  -0.996  1.00  0.00           H  
HETATM  115  H53 UNL     1      -2.520   3.694  -0.171  1.00  0.00           H  
HETATM  116  H54 UNL     1      -1.651   3.396  -2.112  1.00  0.00           H  
HETATM  117  H55 UNL     1      -0.581   0.662  -2.657  1.00  0.00           H  
HETATM  118  H56 UNL     1       0.261   1.835  -1.661  1.00  0.00           H  
HETATM  119  H57 UNL     1       1.242  -0.560  -2.941  1.00  0.00           H  
HETATM  120  H58 UNL     1       2.119   0.822  -2.302  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.270  -2.882  -0.320  1.00  0.00           H  
HETATM  122  H60 UNL     1       0.217  -2.144  -1.553  1.00  0.00           H  
HETATM  123  H61 UNL     1       1.799  -2.730  -2.078  1.00  0.00           H  
HETATM  124  H62 UNL     1       3.707  -0.436  -2.098  1.00  0.00           H  
HETATM  125  H63 UNL     1       3.831  -2.721  -2.218  1.00  0.00           H  
HETATM  126  H64 UNL     1       3.292  -2.975  -0.540  1.00  0.00           H  
HETATM  127  H65 UNL     1       5.857  -3.213  -1.376  1.00  0.00           H  
HETATM  128  H66 UNL     1       5.389  -2.880   0.287  1.00  0.00           H  
HETATM  129  H67 UNL     1       5.595  -1.636  -2.938  1.00  0.00           H  
HETATM  130  H68 UNL     1       7.379  -1.586  -2.642  1.00  0.00           H  
HETATM  131  H69 UNL     1       6.366  -0.054  -2.753  1.00  0.00           H  
HETATM  132  H70 UNL     1       8.289  -1.357  -0.994  1.00  0.00           H  
HETATM  133  H71 UNL     1       8.202  -2.867   0.781  1.00  0.00           H  
HETATM  134  H72 UNL     1       7.428  -1.032   2.991  1.00  0.00           H  
HETATM  135  H73 UNL     1       5.972  -1.506   2.140  1.00  0.00           H  
HETATM  136  H74 UNL     1       7.077  -2.733   2.721  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    7   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    8   61
CONECT    6    7
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   60   73
CONECT   10   11   74   75
CONECT   11   12   58   76
CONECT   12   13   55   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   53   82
CONECT   16   17   83   84
CONECT   17   18   51   85
CONECT   18   19
CONECT   19   20   49   86
CONECT   20   21
CONECT   21   22   35   87
CONECT   22   23   88   89
CONECT   23   24
CONECT   24   25   33   90
CONECT   25   26
CONECT   26   27   29   91
CONECT   27   28   92   93
CONECT   28   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99
CONECT   34  100
CONECT   35   36   47  101
CONECT   36   37
CONECT   37   38   45  102
CONECT   38   39
CONECT   39   40   41  103
CONECT   40  104  105  106
CONECT   41   42   43  107
CONECT   42  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46  111
CONECT   46  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50  115
CONECT   50  116
CONECT   51   52  117  118
CONECT   52   53  119  120
CONECT   53   54   55
CONECT   54  121  122  123
CONECT   55   56  124
CONECT   56   57  125  126
CONECT   57   58  127  128
CONECT   58   59   60
CONECT   59  129  130  131
CONECT   60   61  132
CONECT   61   62  133
CONECT   62  134  135  136
END

HMDB0038382
     RDKit          3D
Desglucoparillin
136144  0  0  0  0  0  0  0  0999 V2000
   12.5327    0.6924    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306    0.2526    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079   -0.8645    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -1.2073    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -1.0175    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456   -1.2438    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.1192    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    0.2838    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580    0.3406    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    0.8385    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.0853   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.1588   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.1293    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.9135    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.4500    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.5698    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3132   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.4352    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5255    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    1.6408    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    1.7422    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    0.4019    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.3162    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.5360    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -2.5554    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.8053    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -4.7030   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -5.9665   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -3.8948   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3363   -3.7964    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040   -2.9389   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -3.5838   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -1.7422   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -0.6330   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.7993    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106    2.6613    0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392    3.7889    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9743    3.4620    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370    2.4501    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2244    2.6862    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150    2.0898   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515    1.4603   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0829    3.6850   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9635    4.3688   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7997    4.0140   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0743    0.7155   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2729   -2.2530   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9529   -2.3282   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -2.4334   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4067   -1.0955   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628   -1.1164   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -1.8195    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -1.7300    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542    0.7006    3.6421 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

C₄₅H₇₄O₁₇

Average Molecular Weight

887.0589

Monoisotopic Molecular Weight

886.492600942

IUPAC Name

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

Traditional Name

CAS Registry Number

11025-83-5

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3

InChI Key

UBMCTHWOOSUTHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038382)

Biofluid or Excreta

Urine (HMDB: HMDB0038382)

Tissue substructure

Hepatic tissue (HMDB: HMDB0038382)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038382)

Source

Endogenous

Endogenous (HMDB: HMDB0038382)

Plant

Plant (HMDB: HMDB0038382)

Animal

Animal (HMDB: HMDB0038382)

Exogenous

Food

Food (HMDB: HMDB0038382)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038382)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038382)

Cellular process

Cell signaling (HMDB: HMDB0038382)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038382)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038382)

Nutrient

Nutrient (HMDB: HMDB0038382)

Molecular messenger

Signaling molecule (HMDB: HMDB0038382)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038382)

Emulsifier (HMDB: HMDB0038382)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 265 °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	0.23 g/L	ALOGPS
logP	0.6	ALOGPS
logP	1.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	215.11 m³·mol⁻¹	ChemAxon
Polarizability	97.66 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	316.893	30932474
DeepCCS	[M+Na]+	291.094	30932474
AllCCS	[M+H]+	280.2	32859911
AllCCS	[M+H-H2O]+	280.5	32859911
AllCCS	[M+NH4]+	279.9	32859911
AllCCS	[M+Na]+	279.8	32859911
AllCCS	[M-H]-	251.9	32859911
AllCCS	[M+Na-2H]-	257.9	32859911
AllCCS	[M+HCOO]-	264.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desglucoparillin	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	4206.4	Standard polar	33892256
Desglucoparillin	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5424.4	Standard non polar	33892256
Desglucoparillin	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	6601.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 10V, Positive-QTOF	splash10-014i-3104500960-7b9bde01ac6d09b09113	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 20V, Positive-QTOF	splash10-016r-3356961810-e88cfa9f56d974968190	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 40V, Positive-QTOF	splash10-014i-9106510110-6a4ea420f9960ca3b32b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 10V, Negative-QTOF	splash10-014r-9702601880-d8c3dbaecddbbb97b144	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 20V, Negative-QTOF	splash10-014i-5804900530-c68fc87b036b065f0045	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 40V, Negative-QTOF	splash10-014i-9514701000-e918364f37fd03bb7b75	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 10V, Negative-QTOF	splash10-000i-0000000190-4181ce0cd7880b6ab5a4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 20V, Negative-QTOF	splash10-03du-7500000690-141ef927f2b580d5792d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 40V, Negative-QTOF	splash10-052f-9200031100-5e06495b8a48ba5d0c08	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 10V, Positive-QTOF	splash10-002r-0300010690-a570edf3c3ee1aaab9f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 20V, Positive-QTOF	splash10-0005-2918370650-1717829bf6670bd69bac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucoparillin 40V, Positive-QTOF	splash10-0a6r-9511400210-3e1b870d64baaafd7765	2021-09-25	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

FDB017726

KNApSAcK ID

Not Available

Chemspider ID

370654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

418709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Desglucoparillin (HMDB0038382)

MOL for HMDB0038382 (Desglucoparillin)

3D MOL for HMDB0038382 (Desglucoparillin)

3D SDF for HMDB0038382 (Desglucoparillin)

3D-SDF for HMDB0038382 (Desglucoparillin)

PDB for HMDB0038382 (Desglucoparillin)

3D PDB for HMDB0038382 (Desglucoparillin)

SMILES for HMDB0038382 (Desglucoparillin)

INCHI for HMDB0038382 (Desglucoparillin)

Structure for HMDB0038382 (Desglucoparillin)

3D Structure for HMDB0038382 (Desglucoparillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra