Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:12 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035435

Secondary Accession Numbers

HMDB35435

Metabolite Identification

Common Name

Cinchonain Id 7-glucoside

Description

Cinchonain Id 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Cinchonain Id 7-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cinchonain id 7-glucoside has been detected, but not quantified in, fruits. This could make cinchonain id 7-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308272D          

 44 49  0  0  0  0            999 V2000
    1.0164   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20  9  2  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 10  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 23  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 22  1  0  0  0  0
 43 30  1  0  0  0  0
 44 23  1  0  0  0  0
 44 29  1  0  0  0  0
M  END

HMDB0035435
     RDKit          3D
Cinchonain Id 7-glucoside
 74 79  0  0  0  0  0  0  0  0999 V2000
   -0.6145    4.9363   -2.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.7119   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.7995   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.0319   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    3.0215   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    4.2058   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    5.1406   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    4.8885    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    5.8365    2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    3.7081    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    3.4650    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.7955    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.3082   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.0840   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.3889   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.5677    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -2.3471   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -3.6155   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -4.2621   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -5.5581   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -3.6652    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.9150    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -2.6057    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.4271    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2692    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -0.8781    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5590   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.0613   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.1412   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.8501   -1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    3.0738   -2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.7676   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.1498   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.5850    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.3487   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -0.9157   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -0.8405    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -1.3675    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -1.9909    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -2.5191    2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.0563    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -2.6766   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.5327   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.7132   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    3.2844   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.0309   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.3350   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    4.4782   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    6.0662   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    6.6887    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.1167    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.8722    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -2.1878    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -4.2081   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.2327   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -3.6941   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -5.9645   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -3.6465    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -5.1012    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8852    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.4619    4.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.5346    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.7145   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.4957    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.6814   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.8597   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4525   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    1.5494    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.7234   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -0.3694    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.2977    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625   -2.9642    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.7481   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.6048   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 35 44  1  0
 31  2  1  0
 43 36  1  0
 12  5  1  0
 30 13  1  0
 25 16  1  0
 44 28  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
 42 73  1  0
 43 74  1  0
M  END


  Mrv0541 05061308272D          

 44 49  0  0  0  0            999 V2000
    1.0164   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20  9  2  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 10  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 23  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 22  1  0  0  0  0
 43 30  1  0  0  0  0
 44 23  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035435

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O14/c31-10-22-25(38)26(39)27(40)30(43-22)42-21-9-20-14(7-19(36)28(41-20)12-2-4-16(33)18(35)6-12)29-24(21)13(8-23(37)44-29)11-1-3-15(32)17(34)5-11/h1-6,9,13,19,22,25-28,30-36,38-40H,7-8,10H2

> <INCHI_KEY>
VQTJQDXXZTXQEJ-UHFFFAOYSA-N

> <FORMULA>
C30H30O14

> <MOLECULAR_WEIGHT>
614.5508

> <EXACT_MASS>
614.163555668

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.63386531068947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12-bis(3,4-dihydroxyphenyl)-13-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5572203123333326

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.539520590020906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.936054859524228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3030705208551447

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
147.1659

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-bis(3,4-dihydroxyphenyl)-13-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035435
     RDKit          3D
Cinchonain Id 7-glucoside
 74 79  0  0  0  0  0  0  0  0999 V2000
   -0.6145    4.9363   -2.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.7119   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.7995   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.0319   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    3.0215   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    4.2058   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    5.1406   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    4.8885    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    5.8365    2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    3.7081    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    3.4650    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.7955    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.3082   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.0840   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.3889   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.5677    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -2.3471   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -3.6155   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -4.2621   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -5.5581   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -3.6652    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.9150    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -2.6057    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.4271    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2692    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -0.8781    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5590   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.0613   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.1412   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.8501   -1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    3.0738   -2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.7676   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.1498   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.5850    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.3487   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -0.9157   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -0.8405    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -1.3675    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -1.9909    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -2.5191    2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.0563    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -2.6766   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.5327   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.7132   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    3.2844   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.0309   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.3350   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    4.4782   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    6.0662   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    6.6887    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.1167    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.8722    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -2.1878    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -4.2081   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.2327   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -3.6941   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -5.9645   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -3.6465    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -5.1012    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8852    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.4619    4.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.5346    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.7145   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.4957    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.6814   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.8597   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4525   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    1.5494    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.7234   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -0.3694    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.2977    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625   -2.9642    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.7481   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.6048   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 35 44  1  0
 31  2  1  0
 43 36  1  0
 12  5  1  0
 30 13  1  0
 25 16  1  0
 44 28  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
 42 73  1  0
 43 74  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       1.897  -0.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.137   1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127  -2.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.677   1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413   0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437  -6.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.127   0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.367   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413  -2.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.447   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.183  -0.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.677   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.057   4.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.517   1.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207   0.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.207  -4.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.437   1.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.747  -4.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.517  -3.588   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747  -2.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.827   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.207  -2.255   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.897  -6.256   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.183  -3.588   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.987   3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.723  -0.921   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.447   5.747   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.827   5.747   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.127   5.747   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.517  -6.256   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.057  -3.588   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.517  -0.921   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.057   1.746   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.437  -0.921   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.437  -3.588   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.437   4.414   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   14   19                                                       
CONECT    8   13   23                                                       
CONECT    9   20   21                                                       
CONECT   10   22   31                                                       
CONECT   11    1    5   13                                                  
CONECT   12    2    6   28                                                  
CONECT   13    8   11   24                                                  
CONECT   14    7   20   29                                                  
CONECT   15    3   17   32                                                  
CONECT   16    4   18   33                                                  
CONECT   17    5   15   34                                                  
CONECT   18    6   16   35                                                  
CONECT   19    7   28   36                                                  
CONECT   20    9   14   41                                                  
CONECT   21    9   24   42                                                  
CONECT   22   10   25   43                                                  
CONECT   23    8   37   44                                                  
CONECT   24   13   21   29                                                  
CONECT   25   22   26   38                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   30   40                                                  
CONECT   28   12   19   41                                                  
CONECT   29   14   24   44                                                  
CONECT   30   27   42   43                                                  
CONECT   31   10                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   20   28                                                       
CONECT   42   21   30                                                       
CONECT   43   22   30                                                       
CONECT   44   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0035435
HETATM    1  O1  UNL     1      -0.614   4.936  -2.785  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.470   3.712  -2.712  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.617   2.800  -3.004  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.893   2.032  -1.732  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.272   3.022  -0.669  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.898   4.206  -0.975  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.245   5.141  -0.003  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.958   4.889   1.333  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.316   5.836   2.265  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.333   3.708   1.648  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.049   3.465   2.996  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.998   2.795   0.670  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.651   1.308  -1.375  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.775   0.084  -0.702  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.050  -0.389  -0.431  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.363  -1.568   0.218  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.181  -2.347  -0.606  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.383  -3.616  -0.106  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.463  -4.262  -0.983  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.733  -5.558  -0.545  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.867  -3.665   1.299  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.487  -4.915   1.835  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.325  -2.606   2.194  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.129  -2.427   3.303  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.222  -1.269   1.457  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.470  -0.878   0.982  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.385  -0.559  -0.359  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.636  -0.061  -0.644  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.713   1.141  -1.306  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.561   1.850  -1.686  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.725   3.074  -2.365  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.022   1.768  -1.663  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.147   1.150  -0.891  1.00  0.00           C  
HETATM   34  O11 UNL     1       4.156   1.585   0.440  1.00  0.00           O  
HETATM   35  C24 UNL     1       4.046  -0.349  -0.868  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.155  -0.916  -0.058  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.144  -0.841   1.318  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.174  -1.367   2.067  1.00  0.00           C  
HETATM   39  C28 UNL     1       7.258  -1.991   1.480  1.00  0.00           C  
HETATM   40  O12 UNL     1       8.292  -2.519   2.243  1.00  0.00           O  
HETATM   41  C29 UNL     1       7.251  -2.056   0.100  1.00  0.00           C  
HETATM   42  O13 UNL     1       8.322  -2.677  -0.553  1.00  0.00           O  
HETATM   43  C30 UNL     1       6.226  -1.533  -0.658  1.00  0.00           C  
HETATM   44  O14 UNL     1       2.803  -0.713  -0.296  1.00  0.00           O  
HETATM   45  H1  UNL     1      -2.475   3.284  -3.454  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.186   2.031  -3.714  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.749   1.335  -1.843  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.164   4.478  -1.982  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.737   6.066  -0.267  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.772   6.689   2.001  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.285   4.117   3.722  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.498   1.872   0.984  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.513  -2.188   0.551  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.455  -4.208  -0.233  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.164  -4.233  -2.058  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.412  -3.694  -0.918  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.313  -5.964  -1.246  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.980  -3.647   1.338  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.584  -5.101   1.475  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.295  -2.885   2.500  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.564  -2.462   4.128  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.751  -0.535   2.110  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.472  -0.715  -0.003  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.335  -1.496   0.156  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.226   1.681  -2.756  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.005   2.860  -1.444  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.104   1.453  -1.360  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.239   1.549   0.836  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.046  -0.723  -1.899  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.332  -0.369   1.835  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.148  -1.298   3.165  1.00  0.00           H  
HETATM   72  H28 UNL     1       9.062  -2.964   1.792  1.00  0.00           H  
HETATM   73  H29 UNL     1       8.360  -2.748  -1.561  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.259  -1.605  -1.731  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   45   46
CONECT    4    5   13   47
CONECT    5    6    6   12
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9   10
CONECT    9   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   52
CONECT   13   14   14   30
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   53
CONECT   17   18
CONECT   18   19   21   54
CONECT   19   20   55   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   62
CONECT   26   63
CONECT   27   28   28   64
CONECT   28   29   44
CONECT   29   30   30   32
CONECT   30   31
CONECT   32   33   65   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   44   69
CONECT   36   37   37   43
CONECT   37   38   70
CONECT   38   39   39   71
CONECT   39   40   41
CONECT   40   72
CONECT   41   42   43   43
CONECT   42   73
CONECT   43   74
END

HMDB0035435
     RDKit          3D
Cinchonain Id 7-glucoside
 74 79  0  0  0  0  0  0  0  0999 V2000
   -0.6145    4.9363   -2.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.7119   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.7995   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.0319   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    3.0215   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    4.2058   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    5.1406   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    4.8885    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    5.8365    2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    3.7081    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    3.4650    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.7955    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.3082   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.0840   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.3889   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.5677    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -2.3471   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -3.6155   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -4.2621   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -5.5581   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -3.6652    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.9150    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -2.6057    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.4271    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.2692    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -0.8781    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5590   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.0613   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.1412   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.8501   -1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    3.0738   -2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.7676   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.1498   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.5850    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.3487   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -0.9157   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -0.8405    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -1.3675    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -1.9909    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -2.5191    2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.0563    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -2.6766   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.5327   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.7132   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    3.2844   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.0309   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.3350   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    4.4782   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    6.0662   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    6.6887    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.1167    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.8722    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -2.1878    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -4.2081   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.2327   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -3.6941   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -5.9645   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -3.6465    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -5.1012    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8852    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.4619    4.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.5346    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.7145   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.4957    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.6814   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.8597   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4525   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    1.5494    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.7234   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -0.3694    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.2977    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625   -2.9642    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.7481   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.6048   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 35 44  1  0
 31  2  1  0
 43 36  1  0
 12  5  1  0
 30 13  1  0
 25 16  1  0
 44 28  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
 42 73  1  0
 43 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₁₄

Average Molecular Weight

614.5508

Monoisotopic Molecular Weight

614.163555668

IUPAC Name

6,12-bis(3,4-dihydroxyphenyl)-13-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one

Traditional Name

6,12-bis(3,4-dihydroxyphenyl)-13-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H30O14/c31-10-22-25(38)26(39)27(40)30(43-22)42-21-9-20-14(7-19(36)28(41-20)12-2-4-16(33)18(35)6-12)29-24(21)13(8-23(37)44-29)11-1-3-15(32)17(34)5-11/h1-6,9,13,19,22,25-28,30-36,38-40H,7-8,10H2

InChI Key

VQTJQDXXZTXQEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035435)
Cytoplasm (HMDB: HMDB0035435)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035435)

Source

Exogenous

Food

Food (HMDB: HMDB0035435)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035435)

Not Available

Nutrient (HMDB: HMDB0035435)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.17 m³·mol⁻¹	ChemAxon
Polarizability	59.63 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]+	237.472	31661259
DarkChem	[M-H]-	231.994	31661259
DeepCCS	[M+H]+	232.437	30932474
DeepCCS	[M-H]-	230.445	30932474
DeepCCS	[M-2H]-	263.685	30932474
DeepCCS	[M+Na]+	238.177	30932474
AllCCS	[M+H]+	237.9	32859911
AllCCS	[M+H-H2O]+	236.6	32859911
AllCCS	[M+NH4]+	239.1	32859911
AllCCS	[M+Na]+	239.4	32859911
AllCCS	[M-H]-	235.2	32859911
AllCCS	[M+Na-2H]-	237.5	32859911
AllCCS	[M+HCOO]-	240.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinchonain Id 7-glucoside	OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5670.6	Standard polar	33892256
Cinchonain Id 7-glucoside	OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5252.1	Standard non polar	33892256
Cinchonain Id 7-glucoside	OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5907.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinchonain Id 7-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5711.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5706.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5750.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5763.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5740.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5764.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)OC(CO)C(O)C1O	5707.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C1O	5712.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C1O	5711.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5637.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5605.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5614.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5619.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5610.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5639.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5623.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5601.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5571.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5605.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5583.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	5614.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5577.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5642.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5625.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5604.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5629.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5607.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5600.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)=CC=C1O	5601.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)=CC=C1O	5581.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #29	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)=CC=C1O	5603.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5623.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O[Si](C)(C)C	5632.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)C=C1O	5616.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)C=C1O	5590.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)C=C1O	5617.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C1O	5615.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #35	C[Si](C)(C)OC1C(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)OC(CO)C(O)C1O[Si](C)(C)C	5633.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C1O[Si](C)(C)C	5620.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5639.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5619.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5638.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5618.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5627.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5603.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	5483.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	5396.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5491.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5430.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5466.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5482.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5464.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5518.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5485.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5504.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5489.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5452.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5506.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5446.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5480.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5486.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5422.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5459.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5548.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5567.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5542.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5489.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5414.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5494.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)C=C1O	5429.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)=CC=C1O	5432.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5454.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5436.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5501.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)C=C1O	5391.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)=CC=C1O	5396.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5418.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5396.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5388.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)C=C1O	5441.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)=CC=C1O	5443.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5465.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5447.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5400.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5383.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O[Si](C)(C)C	5478.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5407.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5385.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5496.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	5491.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5430.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5448.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)C=C1O	5391.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)=CC=C1O	5383.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5473.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	5440.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)C=C1O	5349.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)=CC=C1O	5340.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5437.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)C=C1O	5383.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	5427.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)=CC=C1O	5377.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5486.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	5440.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5417.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5435.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5454.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5472.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)C=C1O	5413.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5398.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	5467.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	5464.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)C=C1O	5371.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #71	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5356.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #72	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)C=C1O	5406.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5392.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #74	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5441.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C32)=CC=C1O	5442.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C32)=CC=C1O	5459.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #77	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C32)C=C1O[Si](C)(C)C	5476.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C32)=CC=C1O	5455.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C32)C=C1O[Si](C)(C)C	5437.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	5465.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #80	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C32)C=C1O[Si](C)(C)C	5486.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #81	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C32)C=C1O	5443.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #82	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C32)C=C1O	5459.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C32)C=C1O	5455.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #84	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5529.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	5416.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	5949.1	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	5968.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	6002.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	6014.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	5994.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	6005.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)OC(CO)C(O)C1O	5979.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C1O	5977.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C1O	5980.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	6085.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	6069.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	6078.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	6078.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	6086.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C(C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	6119.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O[Si](C)(C)C(C)(C)C)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	6098.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	6091.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	6073.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)=CC=C1O	6089.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	6068.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(=O)O3)C(O)C(O)C1O	6079.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)=CC=C1O	6076.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	6107.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	6114.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	6102.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O)=C2)C=C1O	6113.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O	6100.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC4OC(CO)C(O)C(O)C4O)=C4C(=C3CC2O)OC(=O)CC4C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	6097.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C32)=CC=C1O	6092.0	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C32)=CC=C1O	6081.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C32)=CC=C1O	6087.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	6086.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O)=C32)C=C1O[Si](C)(C)C(C)(C)C	6085.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C32)C=C1O	6090.8	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C32)C=C1O	6071.7	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C32)C=C1O	6085.4	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C1O	6102.5	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	6107.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C1O[Si](C)(C)C(C)(C)C	6093.9	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	6106.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O	6085.6	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6111.3	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6094.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C3=C2C(C2=CC=C(O)C(O)=C2)CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6086.2	Semi standard non polar	33892256
Cinchonain Id 7-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2OC(=O)CC3C2=CC=C(O)C(O)=C2)OC1C1=CC=C(O)C(O)=C1	6067.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h32-5900180000-49efa312533f7714a2ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinchonain Id 7-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	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 - Cinchonain Id 7-glucoside 10V, Positive-QTOF	splash10-0uy1-0111942000-6025cdf00a7bdcc911b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 20V, Positive-QTOF	splash10-0udr-0233910000-4c8c96a34ae88ad23161	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 40V, Positive-QTOF	splash10-000i-1392310000-bb5efa88618993377e43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 10V, Negative-QTOF	splash10-0ik9-1200956000-278b77ea3a2a8077d220	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 20V, Negative-QTOF	splash10-0udi-1620920000-eb1dad3d0188d8f7861f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 40V, Negative-QTOF	splash10-0zg3-5481900000-eec6567f3400e99c32e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 10V, Positive-QTOF	splash10-014j-0100698000-3083e2ff6f154ce3697e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 20V, Positive-QTOF	splash10-0udv-0003961000-5c26aeb59687327ad3e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 40V, Positive-QTOF	splash10-0k9j-9602770000-4eeac9fadd0c76043424	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 10V, Negative-QTOF	splash10-03di-0000239000-445e291fa22e79cac059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 20V, Negative-QTOF	splash10-0lyk-1001791000-8fe5351283a6c1c496cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinchonain Id 7-glucoside 40V, Negative-QTOF	splash10-001l-1005910000-5dca818ef80f8dab2f3a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB014116

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85220096

PDB ID

Not Available

ChEBI ID

140763

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Cinchonain Id 7-glucoside → 12-(3,4-dihydroxyphenyl)-13-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one	details
Cinchonain Id 7-glucoside → 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-one	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Cinchonain Id 7-glucoside → [6,12-bis(3,4-dihydroxyphenyl)-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-13-yl]oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Cinchonain Id 7-glucoside → 6-{4-[12-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Cinchonain Id 7-glucoside → 6-{5-[12-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Cinchonain Id 7-glucoside → 6-{4-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Cinchonain Id 7-glucoside → 6-{5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Cinchonain Id 7-glucoside → {5-[12-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-6-yl]-2-hydroxyphenyl}oxidanesulfonic acid	details
Cinchonain Id 7-glucoside → {5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenyl}oxidanesulfonic acid	details

Showing metabocard for Cinchonain Id 7-glucoside (HMDB0035435)

MOL for HMDB0035435 (Cinchonain Id 7-glucoside)

3D MOL for HMDB0035435 (Cinchonain Id 7-glucoside)

3D SDF for HMDB0035435 (Cinchonain Id 7-glucoside)

3D-SDF for HMDB0035435 (Cinchonain Id 7-glucoside)

PDB for HMDB0035435 (Cinchonain Id 7-glucoside)

3D PDB for HMDB0035435 (Cinchonain Id 7-glucoside)

SMILES for HMDB0035435 (Cinchonain Id 7-glucoside)

INCHI for HMDB0035435 (Cinchonain Id 7-glucoside)

Structure for HMDB0035435 (Cinchonain Id 7-glucoside)

3D Structure for HMDB0035435 (Cinchonain Id 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions