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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:42:00 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035691

Secondary Accession Numbers

HMDB35691

Metabolite Identification

Common Name

Quercilicoside A

Description

Quercilicoside A, also known as niga-ichigoside F1, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quercilicoside A.

Structure

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

  Mrv0541 05061308382D          

 47 52  0  0  0  0            999 V2000
   -1.1505    7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663    3.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    6.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 19  7  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
 32 28  1  0  0  0  0
 33  4  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34  5  1  0  0  0  0
 34 11  1  0  0  0  0
 34 23  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 18  1  0  0  0  0
 35 27  1  0  0  0  0
 36 12  1  0  0  0  0
 36 14  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 16  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 26  1  0  0  0  0
 43 28  1  0  0  0  0
 44 30  2  0  0  0  0
 45 35  1  0  0  0  0
 46 21  1  0  0  0  0
 46 29  1  0  0  0  0
 47 29  1  0  0  0  0
 47 30  1  0  0  0  0
M  END

HMDB0035691
     RDKit          3D
Quercilicoside A
105110  0  0  0  0  0  0  0  0999 V2000
    3.9863    3.5072    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.9774    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.0718    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.8081    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    2.3297   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.7540   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.4745   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3865   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.1612   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.0650   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -1.4993   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -2.5606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -3.6485   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -2.0536   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -3.2986   -2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.2056   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -2.4598   -4.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -0.9678   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.3545   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9712   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    2.1102   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.6534    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.9675    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.0002    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.2558    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.1492    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.6382    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.3712    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2649   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.8557    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -3.6648   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -4.9257   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -3.1245   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3615   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -1.6757   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -1.0884   -2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -1.6119   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.2796    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.9269   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    0.5330   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.4184    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.8378    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.1399    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.6920    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.5059    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5878    3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.6642    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.4863    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.7081    4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.8323    3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    2.0917    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    4.1925    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    5.0161    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    4.4573    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    4.0767   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.6319   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -0.6639   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -2.9609   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -2.1227    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -4.0245    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -1.3640   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -3.2225   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -3.1022   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.8769   -4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.3425   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9083   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.9458   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    2.6366   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    1.6109   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    3.1943   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    2.8860    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    3.8359    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    3.2635    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.6919    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.2020    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.2827    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.9989    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -0.6061   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.9459   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -2.2681   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.2935    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.9657    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -3.9294    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -4.7165   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -3.7104   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -3.4030   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -1.7027   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.0584   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -1.2315   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.5886   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787   -2.1919   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855   -1.6624    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -1.0645    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.7527   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.7966   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    2.3604   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    1.8113    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.0252    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0585    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.3079    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.8693    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.1011    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.9980    3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.8350    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3991    3.1455 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 24 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45  2  1  0
 44  5  1  0
 18  9  1  0
 42 22  1  0
 42 27  1  0
 39 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
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 23 71  1  0
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 43 99  1  0
 43100  1  0
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
M  END

  Mrv0541 05061308382D          

 47 52  0  0  0  0            999 V2000
   -1.1505    7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663    3.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8663    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    6.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 19  7  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
 32 28  1  0  0  0  0
 33  4  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34  5  1  0  0  0  0
 34 11  1  0  0  0  0
 34 23  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 18  1  0  0  0  0
 35 27  1  0  0  0  0
 36 12  1  0  0  0  0
 36 14  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 16  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 26  1  0  0  0  0
 43 28  1  0  0  0  0
 44 30  2  0  0  0  0
 45 35  1  0  0  0  0
 46 21  1  0  0  0  0
 46 29  1  0  0  0  0
 47 29  1  0  0  0  0
 47 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035691

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3

> <INCHI_KEY>
WKKBYJLXSKPKSC-UHFFFAOYSA-N

> <FORMULA>
C36H58O11

> <MOLECULAR_WEIGHT>
666.8391

> <EXACT_MASS>
666.397912698

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.39480052524354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.7208090576666657

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.040771438425143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175212903335977

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
170.87050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035691
     RDKit          3D
Quercilicoside A
105110  0  0  0  0  0  0  0  0999 V2000
    3.9863    3.5072    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.9774    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.0718    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.8081    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    2.3297   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.7540   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.4745   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3865   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.1612   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.0650   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -1.4993   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -2.5606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -3.6485   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -2.0536   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -3.2986   -2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.2056   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -2.4598   -4.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -0.9678   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.3545   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9712   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    2.1102   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.6534    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.9675    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.0002    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.2558    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.1492    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.6382    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.3712    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2649   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.8557    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -3.6648   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -4.9257   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -3.1245   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3615   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -1.6757   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -1.0884   -2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -1.6119   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.2796    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.9269   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    0.5330   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.4184    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.8378    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.1399    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.6920    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.5059    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5878    3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.6642    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.4863    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.7081    4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.8323    3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    2.0917    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    4.1925    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    5.0161    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    4.4573    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    4.0767   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.6319   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -0.6639   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -2.9609   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -2.1227    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -4.0245    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -1.3640   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -3.2225   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -3.1022   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.8769   -4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.3425   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9083   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.9458   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    2.6366   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    1.6109   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    3.1943   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    2.8860    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    3.8359    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    3.2635    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.6919    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.2020    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.2827    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.9989    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -0.6061   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.9459   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -2.2681   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.2935    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.9657    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -3.9294    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -4.7165   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -3.7104   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -3.4030   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -1.7027   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.0584   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -1.2315   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.5886   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787   -2.1919   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855   -1.6624    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -1.0645    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.7527   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.7966   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    2.3604   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    1.8113    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.0252    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0585    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.3079    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.8693    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.1011    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.9980    3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.8350    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3991    3.1455 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
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 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
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 35 37  1  0
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 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 45 47  1  0
 45  2  1  0
 44  5  1  0
 18  9  1  0
 42 22  1  0
 42 27  1  0
 39 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
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 44101  1  0
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 46104  1  0
 47105  1  0
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      -2.148  13.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.816   7.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.160   2.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.815   5.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.093   7.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.998  10.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.149   9.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.482   8.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.814  10.994   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.482   4.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.149   4.834   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.814   9.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.481   6.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.148   7.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.150   7.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.187   4.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.140   2.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.148  11.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.815   8.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.483   6.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.187   5.604   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.816   4.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.482   7.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.521   6.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.521   7.914   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.187   8.684   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.481   9.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.483   4.834   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.853   7.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.814   7.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.816   6.374   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.150   4.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.815   7.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.149   6.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.481  10.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.148   8.684   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.521   3.294   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.613   1.437   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.817   7.144   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.854   5.604   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.854   8.684   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.187  10.224   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.817   4.064   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.814   6.374   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.008  12.441   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.853   6.374   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.520   8.684   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    8   19                                                       
CONECT    8    7   23                                                       
CONECT    9   12   18                                                       
CONECT   10   11   22                                                       
CONECT   11   10   34                                                       
CONECT   12    9   36                                                       
CONECT   13   14   33                                                       
CONECT   14   13   36                                                       
CONECT   15   20   31                                                       
CONECT   16   21   37                                                       
CONECT   17   32   38                                                       
CONECT   18    1    9   35                                                  
CONECT   19    7   27   33                                                  
CONECT   20   15   28   39                                                  
CONECT   21   16   24   46                                                  
CONECT   22   10   31   32                                                  
CONECT   23    8   31   34                                                  
CONECT   24   21   25   40                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   29   42                                                  
CONECT   27   19   35   36                                                  
CONECT   28   20   32   43                                                  
CONECT   29   26   46   47                                                  
CONECT   30   36   44   47                                                  
CONECT   31    2   15   22   23                                             
CONECT   32    3   17   22   28                                             
CONECT   33    4   13   19   34                                             
CONECT   34    5   11   23   33                                             
CONECT   35    6   18   27   45                                             
CONECT   36   12   14   27   30                                             
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   28                                                            
CONECT   44   30                                                            
CONECT   45   35                                                            
CONECT   46   21   29                                                       
CONECT   47   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0035691
HETATM    1  C1  UNL     1       3.986   3.507   3.165  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.199   2.977   1.992  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.944   4.072   0.986  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.790   3.808   0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.482   2.330  -0.030  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.699   1.754  -0.736  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.640   2.475  -1.132  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.812   0.387  -0.973  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.949  -0.161  -1.634  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.515  -1.065  -0.716  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.765  -1.499  -1.145  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.229  -2.561  -0.170  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.365  -3.649  -0.112  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.719  -2.054  -2.548  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.344  -3.299  -2.535  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.299  -2.206  -3.044  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.367  -2.460  -4.420  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.483  -0.968  -2.820  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.156  -1.354  -2.565  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.342   1.971  -0.893  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.045   2.110  -0.361  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.259   1.653   1.058  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.515   2.967   1.829  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.012   1.000   1.456  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.024  -0.256   1.869  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.195  -1.149   1.997  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.396  -0.638   1.298  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.792  -1.371   0.036  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.829  -1.265  -1.077  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.838  -2.856   0.441  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.893  -3.665  -0.167  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.364  -4.926  -0.540  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.591  -3.124  -1.358  1.00  0.00           C  
HETATM   34  O9  UNL     1      -3.898  -3.361  -2.570  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.981  -1.676  -1.225  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.964  -1.088  -2.628  1.00  0.00           C  
HETATM   37  C28 UNL     1      -6.460  -1.612  -0.802  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.551  -2.280   0.418  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.198  -0.927  -0.225  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.227   0.533  -0.489  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.604   1.418   0.520  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.488   0.838   1.325  1.00  0.00           C  
HETATM   43  C33 UNL     1      -2.813   1.140   2.813  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.313   1.692   1.348  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.803   2.506   2.474  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.051   1.588   3.654  1.00  0.00           C  
HETATM   47  O11 UNL     1       1.190   3.664   2.797  1.00  0.00           O  
HETATM   48  H1  UNL     1       4.487   4.486   2.905  1.00  0.00           H  
HETATM   49  H2  UNL     1       3.398   3.708   4.063  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.827   2.832   3.436  1.00  0.00           H  
HETATM   51  H4  UNL     1       3.702   2.092   1.580  1.00  0.00           H  
HETATM   52  H5  UNL     1       3.895   4.192   0.419  1.00  0.00           H  
HETATM   53  H6  UNL     1       2.782   5.016   1.527  1.00  0.00           H  
HETATM   54  H7  UNL     1       0.928   4.457   0.203  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.161   4.077  -0.979  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.675   0.632  -1.908  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.460  -0.664  -1.087  1.00  0.00           H  
HETATM   58  H11 UNL     1       7.232  -2.961  -0.480  1.00  0.00           H  
HETATM   59  H12 UNL     1       6.388  -2.123   0.832  1.00  0.00           H  
HETATM   60  H13 UNL     1       5.366  -4.025   0.812  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.253  -1.364  -3.217  1.00  0.00           H  
HETATM   62  H15 UNL     1       7.218  -3.222  -3.033  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.833  -3.102  -2.564  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.096  -1.877  -4.759  1.00  0.00           H  
HETATM   65  H18 UNL     1       3.450  -0.342  -3.739  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.158  -1.908  -1.768  1.00  0.00           H  
HETATM   67  H20 UNL     1       0.527   0.946  -1.319  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.392   2.637  -1.810  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.730   1.611  -1.079  1.00  0.00           H  
HETATM   70  H23 UNL     1      -1.310   3.194  -0.475  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.390   2.886   2.894  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.028   3.836   1.326  1.00  0.00           H  
HETATM   73  H26 UNL     1      -2.608   3.263   1.681  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.952  -0.692   2.156  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.948  -2.202   1.664  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.343  -1.283   3.113  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.257  -0.999   1.972  1.00  0.00           H  
HETATM   78  H31 UNL     1      -2.087  -0.606  -1.903  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.797  -0.946  -0.731  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.602  -2.268  -1.551  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.822  -3.293   0.199  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.904  -2.966   1.556  1.00  0.00           H  
HETATM   83  H36 UNL     1      -4.694  -3.929   0.589  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.735  -4.716  -1.288  1.00  0.00           H  
HETATM   85  H38 UNL     1      -5.533  -3.710  -1.493  1.00  0.00           H  
HETATM   86  H39 UNL     1      -4.547  -3.403  -3.333  1.00  0.00           H  
HETATM   87  H40 UNL     1      -5.725  -1.703  -3.198  1.00  0.00           H  
HETATM   88  H41 UNL     1      -5.368  -0.058  -2.659  1.00  0.00           H  
HETATM   89  H42 UNL     1      -4.026  -1.232  -3.157  1.00  0.00           H  
HETATM   90  H43 UNL     1      -6.813  -0.589  -0.658  1.00  0.00           H  
HETATM   91  H44 UNL     1      -7.079  -2.192  -1.521  1.00  0.00           H  
HETATM   92  H45 UNL     1      -6.886  -1.662   1.143  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.721  -1.064   0.774  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.874   0.753  -1.540  1.00  0.00           H  
HETATM   95  H48 UNL     1      -5.329   0.797  -0.584  1.00  0.00           H  
HETATM   96  H49 UNL     1      -3.299   2.360  -0.033  1.00  0.00           H  
HETATM   97  H50 UNL     1      -4.436   1.811   1.183  1.00  0.00           H  
HETATM   98  H51 UNL     1      -3.455   2.025   2.935  1.00  0.00           H  
HETATM   99  H52 UNL     1      -1.947   1.059   3.457  1.00  0.00           H  
HETATM  100  H53 UNL     1      -3.496   0.308   3.197  1.00  0.00           H  
HETATM  101  H54 UNL     1       2.120   0.869   1.318  1.00  0.00           H  
HETATM  102  H55 UNL     1       2.283   2.101   4.586  1.00  0.00           H  
HETATM  103  H56 UNL     1       1.106   0.998   3.845  1.00  0.00           H  
HETATM  104  H57 UNL     1       2.834   0.835   3.446  1.00  0.00           H  
HETATM  105  H58 UNL     1       1.732   4.399   3.146  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   45   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   20   44
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   56
CONECT   10   11
CONECT   11   12   14   57
CONECT   12   13   58   59
CONECT   13   60
CONECT   14   15   16   61
CONECT   15   62
CONECT   16   17   18   63
CONECT   17   64
CONECT   18   19   65
CONECT   19   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   24   42
CONECT   23   71   72   73
CONECT   24   25   25   44
CONECT   25   26   74
CONECT   26   27   75   76
CONECT   27   28   42   77
CONECT   28   29   30   39
CONECT   29   78   79   80
CONECT   30   31   81   82
CONECT   31   32   33   83
CONECT   32   84
CONECT   33   34   35   85
CONECT   34   86
CONECT   35   36   37   39
CONECT   36   87   88   89
CONECT   37   38   90   91
CONECT   38   92
CONECT   39   40   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45   46   47
CONECT   46  102  103  104
CONECT   47  105
END

HMDB0035691
     RDKit          3D
Quercilicoside A
105110  0  0  0  0  0  0  0  0999 V2000
    3.9863    3.5072    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.9774    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.0718    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.8081    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    2.3297   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.7540   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.4745   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3865   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.1612   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.0650   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -1.4993   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -2.5606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -3.6485   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -2.0536   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -3.2986   -2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.2056   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -2.4598   -4.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -0.9678   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.3545   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9712   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    2.1102   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.6534    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.9675    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.0002    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.2558    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.1492    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.6382    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.3712    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2649   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.8557    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -3.6648   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -4.9257   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -3.1245   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3615   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -1.6757   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -1.0884   -2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -1.6119   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.2796    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.9269   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    0.5330   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.4184    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.8378    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.1399    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.6920    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.5059    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5878    3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.6642    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.4863    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    3.7081    4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.8323    3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    2.0917    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    4.1925    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    5.0161    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    4.4573    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    4.0767   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    0.6319   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -0.6639   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -2.9609   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -2.1227    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -4.0245    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529   -1.3640   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -3.2225   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -3.1022   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.8769   -4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.3425   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9083   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.9458   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    2.6366   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    1.6109   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    3.1943   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    2.8860    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    3.8359    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    3.2635    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.6919    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.2020    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.2827    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.9989    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -0.6061   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.9459   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -2.2681   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.2935    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.9657    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -3.9294    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -4.7165   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -3.7104   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -3.4030   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -1.7027   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.0584   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -1.2315   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.5886   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787   -2.1919   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855   -1.6624    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -1.0645    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.7527   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.7966   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    2.3604   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    1.8113    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.0252    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0585    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.3079    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.8693    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.1011    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.9980    3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.8350    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3991    3.1455 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 24 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
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 18  9  1  0
 42 22  1  0
 42 27  1  0
 39 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
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 12 59  1  0
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 15 62  1  0
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 20 67  1  0
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 38 92  1  0
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 43 98  1  0
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 43100  1  0
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 46103  1  0
 46104  1  0
 47105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	HMDB
Niga-ichigoside F1	HMDB

Chemical Formula

C₃₆H₅₈O₁₁

Average Molecular Weight

666.8391

Monoisotopic Molecular Weight

666.397912698

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

87340-30-5

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3

InChI Key

WKKBYJLXSKPKSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035691)

Source

Endogenous

Endogenous (HMDB: HMDB0035691)

Plant

Coffea (HMDB: HMDB0035691)

Animal

Animal (HMDB: HMDB0035691)

Exogenous

Food

Food (HMDB: HMDB0035691)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035691)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035691)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035691)

Lipid metabolism pathway (HMDB: HMDB0035691)

Cellular process

Cell signaling (HMDB: HMDB0035691)

Biochemical process

Lipid transport (HMDB: HMDB0035691)

Role

Biological role

Energy source (HMDB: HMDB0035691)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035691)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17.04 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.94	ALOGPS
logP	0.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.87 m³·mol⁻¹	ChemAxon
Polarizability	72.39 Å³	ChemAxon
Number of Rings	6	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]+	250.328	31661259
DarkChem	[M-H]-	235.763	31661259
DeepCCS	[M-2H]-	289.262	30932474
DeepCCS	[M+Na]+	264.043	30932474
AllCCS	[M+H]+	249.0	32859911
AllCCS	[M+H-H2O]+	248.4	32859911
AllCCS	[M+NH4]+	249.6	32859911
AllCCS	[M+Na]+	249.7	32859911
AllCCS	[M-H]-	231.6	32859911
AllCCS	[M+Na-2H]-	235.8	32859911
AllCCS	[M+HCOO]-	240.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercilicoside A	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	3142.6	Standard polar	33892256
Quercilicoside A	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	4765.7	Standard non polar	33892256
Quercilicoside A	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	5537.8	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 - Quercilicoside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercilicoside A GC-MS (TMS_2_17) - 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 - Quercilicoside A 10V, Positive-QTOF	splash10-000j-0200928000-a4547d503d19a7aa1747	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Positive-QTOF	splash10-000i-0100913000-55df660f086c4ef216c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Positive-QTOF	splash10-000i-2301902000-816f29284afd11ddb666	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Positive-QTOF	splash10-000j-0200928000-a4547d503d19a7aa1747	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Positive-QTOF	splash10-000i-0100913000-55df660f086c4ef216c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Positive-QTOF	splash10-000i-2301902000-816f29284afd11ddb666	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Positive-QTOF	splash10-000j-0200928000-a4547d503d19a7aa1747	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Positive-QTOF	splash10-000i-0100913000-55df660f086c4ef216c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Positive-QTOF	splash10-000i-2301902000-816f29284afd11ddb666	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Positive-QTOF	splash10-000j-0200928000-a4547d503d19a7aa1747	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Positive-QTOF	splash10-000i-0100913000-55df660f086c4ef216c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Positive-QTOF	splash10-000i-2301902000-816f29284afd11ddb666	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Positive-QTOF	splash10-000j-0200928000-a4547d503d19a7aa1747	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Positive-QTOF	splash10-000i-0100913000-55df660f086c4ef216c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Positive-QTOF	splash10-000i-2301902000-816f29284afd11ddb666	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Negative-QTOF	splash10-00kr-0200649000-ee2c107818b95a779622	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Negative-QTOF	splash10-0h2r-3400935000-8e76d46d275ab8a39acd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Negative-QTOF	splash10-0kfx-9100750000-f0d5efe463d1e4bea296	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Negative-QTOF	splash10-00kr-0200649000-ee2c107818b95a779622	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Negative-QTOF	splash10-0h2r-3400935000-8e76d46d275ab8a39acd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Negative-QTOF	splash10-0kfx-9100750000-f0d5efe463d1e4bea296	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Negative-QTOF	splash10-00kr-0200649000-ee2c107818b95a779622	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 20V, Negative-QTOF	splash10-0h2r-3400935000-8e76d46d275ab8a39acd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 40V, Negative-QTOF	splash10-0kfx-9100750000-f0d5efe463d1e4bea296	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercilicoside A 10V, Negative-QTOF	splash10-00kr-0200649000-ee2c107818b95a779622	2015-04-25	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

FDB014409

KNApSAcK ID

C00057617

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14055729

PDB ID

Not Available

ChEBI ID

168117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850951

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 Quercilicoside A (HMDB0035691)

MOL for HMDB0035691 (Quercilicoside A)

3D MOL for HMDB0035691 (Quercilicoside A)

3D SDF for HMDB0035691 (Quercilicoside A)

3D-SDF for HMDB0035691 (Quercilicoside A)

PDB for HMDB0035691 (Quercilicoside A)

3D PDB for HMDB0035691 (Quercilicoside A)

SMILES for HMDB0035691 (Quercilicoside A)

INCHI for HMDB0035691 (Quercilicoside A)

Structure for HMDB0035691 (Quercilicoside A)

3D Structure for HMDB0035691 (Quercilicoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra