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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:24 UTC

Update Date

2022-03-07 02:52:59 UTC

HMDB ID

HMDB0031457

Secondary Accession Numbers

HMDB31457

Metabolite Identification

Common Name

Corilagin

Description

Corilagin is a member of the class of compounds known as ellagitannins, a class of hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models: (1) a structure containing galloyl units (in some cases, shikimic acid units) linked to diverse polyol carbohydrate, catechin, or triterpenoid units, or (2) a structure containing at least two galloyl units C-C coupled to each other and not containing a glycosidically linked catechin unit. Corilagin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Corilagin can be found in pomegranate, which makes corilagin a potential biomarker for the consumption of this food product. Corilagin was first isolated in 1951 from Dividivi extract and from Caesalpinia coriaria, hence the name of the molecule. It can also be found in Alchornea glandulosa and in the leaves of Punica granatum (pomegranate) (Wikipedia ). Corilagin has been shown to exhibit thrombolytic function (PMID: 14750026 ).

Structure

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

  Mrv1652309272007462D          

 45 49  0  0  0  0            999 V2000
    0.0295   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6850   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0295   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7439   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7439   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4584   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0143   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3995   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -6.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 31 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 31 38  1  0  0  0  0
M  END

HMDB0031457
     RDKit          3D
Corilagin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.9729    2.3408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    1.3439   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.6289    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.9734    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6082    1.3918    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.0774    1.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1925    1.1870    3.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.6665    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.1653    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    1.7859    3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    1.2077    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    2.5264    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    2.8563   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    4.1919   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.9049   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    2.2923   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.6134   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.2540   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9198   -1.1886    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2745    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5072    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -3.7058    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -4.9690    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -2.6043    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -2.8857    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3809    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.3477    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.4085    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -3.5131    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.5643   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -0.4757   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685   -0.1633   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0324    0.1735   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.4445    1.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4999   -1.1130    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.0110   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -0.0920    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -0.4191    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -1.5162    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.3510   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    0.0218   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    1.4344   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419    2.2027   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    1.7600   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.8907   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6156    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0504    2.1267    3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3751    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    4.3853   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.5725   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.2199   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -4.4091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -5.7782    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -2.1520    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -0.4214    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.4333   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.0923   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.5757   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.8999    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.9083    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.6779    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.0808    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371   -0.7544    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.0007   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    2.6241   -1.7666 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
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 17 18  1  0
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  2 37  1  0
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 39 40  1  0
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 43 44  1  0
 43 45  2  0
 33  4  1  0
 45 37  1  0
 35  6  1  0
 19 11  1  0
 27 20  1  0
  4 46  1  6
  6 47  1  6
  7 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
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 26 56  1  0
 28 57  1  0
 32 58  1  1
 33 59  1  6
 34 60  1  0
 35 61  1  6
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

  Mrv1652309272007462D          

 45 49  0  0  0  0            999 V2000
    0.0295   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6850   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0295   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7439   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7439   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4584   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8873   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8873    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6018    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7288   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0143   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -6.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 31 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031457

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1

> <INCHI_KEY>
TUSDEZXZIZRFGC-XIGLUPEJSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.33839239898596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.095251979

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.922896497221108

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.408048490818405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137490025932

> <JCHEM_POLAR_SURFACE_AREA>
310.65999999999997

> <JCHEM_REFRACTIVITY>
142.29569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031457
     RDKit          3D
Corilagin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.9729    2.3408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    1.3439   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.6289    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.9734    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6082    1.3918    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.0774    1.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1925    1.1870    3.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.6665    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.1653    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    1.7859    3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    1.2077    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    2.5264    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    2.8563   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    4.1919   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.9049   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    2.2923   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.6134   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.2540   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.2410   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -1.1886    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2745    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5072    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -3.7058    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -4.9690    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -2.6043    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -2.8857    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3809    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.3477    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.4085    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -3.5131    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.5643   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -0.4757   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685   -0.1633   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0324    0.1735   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.4445    1.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4999   -1.1130    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.0110   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -0.0920    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -0.4191    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -1.5162    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.3510   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    0.0218   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    1.4344   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419    2.2027   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    1.7600   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.8907   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6156    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.4238    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.1267    3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3751    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    4.3853   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.5725   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.2199   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -4.4091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -5.7782    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -2.1520    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -0.4214    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.4333   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.0923   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.5757   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.8999    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.9083    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.6779    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.0808    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371   -0.7544    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.0007   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    2.6241   -1.7666 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 33  4  1  0
 45 37  1  0
 35  6  1  0
 19 11  1  0
 27 20  1  0
  4 46  1  6
  6 47  1  6
  7 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 28 57  1  0
 32 58  1  1
 33 59  1  6
 34 60  1  0
 35 61  1  6
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       0.055  -0.055   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.279  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.279  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.055  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.389  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.389  -0.825   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.722  -0.055   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.055  -4.675   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.942  -0.165   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.722  -3.135   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.282  -3.135   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.056  -0.825   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.056  -2.365   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.390  -0.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.723   2.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   1.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.723  -0.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.057  -0.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.057   1.485   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.723   3.795   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.391   2.255   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.391  -0.825   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.826  -0.880   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.826  -2.420   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.657  -3.190   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.160  -3.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.493  -2.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.827  -3.190   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.827  -4.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.493  -5.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.160  -4.730   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.493  -7.040   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.161  -5.500   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.161  -2.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.279  -5.445   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.612  -4.675   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.279  -6.985   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.612  -7.755   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.612  -9.295   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.279 -10.065   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.055  -9.295   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.055  -7.755   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.279 -11.605   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.946 -10.065   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.389 -10.065   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   12                                                       
CONECT    8    4   35                                                       
CONECT    9    2   23                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   16   17                                                  
CONECT   15   16   19   20                                                  
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   15   18   21                                                  
CONECT   20   15                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   31   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   26   30   38                                                  
CONECT   32   30                                                            
CONECT   33   29                                                            
CONECT   34   28                                                            
CONECT   35    8   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42   45                                                  
CONECT   42   37   41                                                       
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   41                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0031457
HETATM    1  O1  UNL     1       3.973   2.341  -1.232  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.337   1.344  -0.559  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.351   0.629   0.096  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.959   0.973   0.039  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.608   1.392   1.289  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.380   1.077   1.681  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.193   1.187   3.005  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.530   0.666   2.880  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.603   1.165   2.195  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.461   1.786   3.032  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.058   1.208   0.827  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.996   2.526   0.305  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.448   2.856  -0.940  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.344   4.192  -1.377  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.997   1.905  -1.759  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.446   2.292  -3.026  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.086   0.613  -1.310  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.659  -0.254  -2.209  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.619   0.241  -0.014  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.920  -1.189   0.218  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.101  -2.275   0.420  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.724  -3.507   0.681  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.079  -3.706   0.743  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.602  -4.969   1.010  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.881  -2.604   0.529  1.00  0.00           C  
HETATM   26  O10 UNL     1      -7.256  -2.886   0.603  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.346  -1.381   0.273  1.00  0.00           C  
HETATM   28  O11 UNL     1      -6.232  -0.348   0.064  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.651  -2.408   0.235  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.084  -3.513   0.694  1.00  0.00           O  
HETATM   31  O13 UNL     1      -0.769  -1.564  -0.354  1.00  0.00           O  
HETATM   32  C19 UNL     1      -0.068  -0.476  -0.006  1.00  0.00           C  
HETATM   33  C20 UNL     1       1.269  -0.163  -0.636  1.00  0.00           C  
HETATM   34  O14 UNL     1       1.032   0.174  -1.967  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.333  -0.444   1.454  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.500  -1.113   2.294  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.739   1.011  -0.512  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.181  -0.092   0.227  1.00  0.00           C  
HETATM   39  C24 UNL     1       7.517  -0.419   0.278  1.00  0.00           C  
HETATM   40  O16 UNL     1       7.968  -1.516   1.012  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.427   0.351  -0.407  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.782   0.022  -0.356  1.00  0.00           O  
HETATM   43  C26 UNL     1       8.010   1.434  -1.135  1.00  0.00           C  
HETATM   44  O18 UNL     1       8.942   2.203  -1.822  1.00  0.00           O  
HETATM   45  C27 UNL     1       6.677   1.760  -1.186  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.925   1.891  -0.621  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.342   1.616   0.982  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.297   0.424   3.690  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.050   2.127   3.480  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.613   3.375   0.906  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.691   4.385  -2.303  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.844   1.572  -3.605  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.757  -1.220  -2.029  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.108  -4.409   0.860  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.054  -5.778   1.168  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.906  -2.152   0.463  1.00  0.00           H  
HETATM   57  H12 UNL     1      -7.194  -0.421   0.088  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.662   0.433  -0.326  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.908  -1.092  -0.673  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.111  -0.576  -2.581  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.332  -0.900   1.609  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.135  -1.908   2.734  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.458  -0.678   0.752  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.288  -2.081   1.516  1.00  0.00           H  
HETATM   65  H20 UNL     1      10.137  -0.754   0.158  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.727   3.001  -2.371  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.342   2.624  -1.767  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   33   46
CONECT    5    6
CONECT    6    7   35   47
CONECT    7    8   48   49
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   29
CONECT   22   23   23   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   28
CONECT   28   57
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   35   58
CONECT   33   34   59
CONECT   34   60
CONECT   35   36   61
CONECT   36   62
CONECT   37   38   38   45
CONECT   38   39   63
CONECT   39   40   41   41
CONECT   40   64
CONECT   41   42   43
CONECT   42   65
CONECT   43   44   45   45
CONECT   44   66
CONECT   45   67
END

HMDB0031457
     RDKit          3D
Corilagin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.9729    2.3408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    1.3439   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.6289    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.9734    0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6082    1.3918    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.0774    1.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1925    1.1870    3.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.6665    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.1653    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    1.7859    3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    1.2077    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    2.5264    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    2.8563   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    4.1919   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.9049   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    2.2923   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.6134   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.2540   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.2410   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -1.1886    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2745    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5072    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -3.7058    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -4.9690    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -2.6043    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -2.8857    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.3809    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.3477    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.4085    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -3.5131    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.5643   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -0.4757   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685   -0.1633   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0324    0.1735   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.4445    1.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4999   -1.1130    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.0110   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -0.0920    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -0.4191    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -1.5162    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.3510   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    0.0218   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    1.4344   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419    2.2027   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    1.7600   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.8907   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6156    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.4238    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.1267    3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3751    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    4.3853   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.5725   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.2199   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -4.4091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -5.7782    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -2.1520    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -0.4214    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.4333   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.0923   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.5757   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.8999    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.9083    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.6779    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.0808    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371   -0.7544    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.0007   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    2.6241   -1.7666 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 33  4  1  0
 45 37  1  0
 35  6  1  0
 19 11  1  0
 27 20  1  0
  4 46  1  6
  6 47  1  6
  7 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 28 57  1  0
 32 58  1  1
 33 59  1  6
 34 60  1  0
 35 61  1  6
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(beta-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose)	ChEBI
1-O-Galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose	ChEBI
(b-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose)	Generator
(Β-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose)	Generator
1-O-Galloyl-3,6-hexahydroxydiphenate-b-D-glucopyranose	Generator
1-O-Galloyl-3,6-hexahydroxydiphenate-beta-D-glucopyranose	Generator
1-O-Galloyl-3,6-hexahydroxydiphenate-β-D-glucopyranose	Generator
1-O-Galloyl-3,6-hexahydroxydiphenic acid-b-D-glucopyranose	Generator
1-O-Galloyl-3,6-hexahydroxydiphenic acid-β-D-glucopyranose	Generator
1-O-Galloyl-3,6-(R)-hexahydroxydiphenol-beta-D-glucose	MeSH
Corillagin	HMDB

Chemical Formula

C₂₇H₂₂O₁₈

Average Molecular Weight

634.4528

Monoisotopic Molecular Weight

634.0806139

IUPAC Name

(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

Traditional Name

(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

23094-69-1

SMILES

O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1

InChI Key

TUSDEZXZIZRFGC-XIGLUPEJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Lactone
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

gallate ester (CHEBI:3884 )
ellagitannin (CHEBI:3884 )
Ellagitannins (C10219 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031457)
Cytoplasm (HMDB: HMDB0031457)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031457)

Source

Exogenous

Exogenous (HMDB: HMDB0031457)

Food

Food (HMDB: HMDB0031457)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Endogenous

Plant

Plant (HMDB: HMDB0031457)

Process

Not Available

Role

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	80.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.9 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.3 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	245.093	30932474
DeepCCS	[M-H]-	243.201	30932474
DeepCCS	[M-2H]-	277.028	30932474
DeepCCS	[M+Na]+	250.87	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	229.2	32859911
AllCCS	[M+NH4]+	231.2	32859911
AllCCS	[M+Na]+	231.4	32859911
AllCCS	[M-H]-	226.3	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	229.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corilagin	O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2	7377.3	Standard polar	33892256
Corilagin	O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2	4977.9	Standard non polar	33892256
Corilagin	O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2	5867.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corilagin,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2	5804.4	Semi standard non polar	33892256
Corilagin,1TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5713.8	Semi standard non polar	33892256
Corilagin,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5758.1	Semi standard non polar	33892256
Corilagin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5698.5	Semi standard non polar	33892256
Corilagin,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5795.3	Semi standard non polar	33892256
Corilagin,1TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5795.4	Semi standard non polar	33892256
Corilagin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5698.6	Semi standard non polar	33892256
Corilagin,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5757.4	Semi standard non polar	33892256
Corilagin,1TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]2O	5801.3	Semi standard non polar	33892256
Corilagin,1TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5805.1	Semi standard non polar	33892256
Corilagin,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5639.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@@H]3O	5502.0	Semi standard non polar	33892256
Corilagin,2TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5563.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5505.9	Semi standard non polar	33892256
Corilagin,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5429.9	Semi standard non polar	33892256
Corilagin,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5476.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5612.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5510.1	Semi standard non polar	33892256
Corilagin,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5449.4	Semi standard non polar	33892256
Corilagin,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5526.0	Semi standard non polar	33892256
Corilagin,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5467.9	Semi standard non polar	33892256
Corilagin,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O[Si](C)(C)C	5553.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4)C2=C1O)[C@@H]3O	5415.9	Semi standard non polar	33892256
Corilagin,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5428.8	Semi standard non polar	33892256
Corilagin,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5549.1	Semi standard non polar	33892256
Corilagin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5468.3	Semi standard non polar	33892256
Corilagin,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5425.5	Semi standard non polar	33892256
Corilagin,2TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5552.3	Semi standard non polar	33892256
Corilagin,2TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5468.8	Semi standard non polar	33892256
Corilagin,2TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5505.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5631.6	Semi standard non polar	33892256
Corilagin,2TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5557.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5612.8	Semi standard non polar	33892256
Corilagin,2TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5495.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5563.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5526.4	Semi standard non polar	33892256
Corilagin,2TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5557.0	Semi standard non polar	33892256
Corilagin,2TMS,isomer #34	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5494.6	Semi standard non polar	33892256
Corilagin,2TMS,isomer #35	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5632.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@H]3O	5502.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5468.6	Semi standard non polar	33892256
Corilagin,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5425.5	Semi standard non polar	33892256
Corilagin,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5549.5	Semi standard non polar	33892256
Corilagin,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5640.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5510.1	Semi standard non polar	33892256
Corilagin,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5448.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5612.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5640.4	Semi standard non polar	33892256
Corilagin,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)C=C1O	5572.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5615.6	Semi standard non polar	33892256
Corilagin,2TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5550.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O[Si](C)(C)C	5553.2	Semi standard non polar	33892256
Corilagin,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5612.4	Semi standard non polar	33892256
Corilagin,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]2O[Si](C)(C)C	5715.5	Semi standard non polar	33892256
Corilagin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5651.7	Semi standard non polar	33892256
Corilagin,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)C=C1O	5578.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5445.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5339.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5255.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #101	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5403.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5360.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #103	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5377.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](COC2=O)[C@H]1O	5351.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5386.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #106	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5348.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #107	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5310.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #108	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5438.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5332.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4)C2=C1O)[C@@H]3O[Si](C)(C)C	5299.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #110	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5299.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #111	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5395.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #112	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5402.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #113	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5376.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5351.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5359.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #116	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5305.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5278.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@H]3O	5394.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #119	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5332.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@@H]3O[Si](C)(C)C	5316.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #120	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5324.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #121	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5293.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #122	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)C=C1O	5303.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #123	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5381.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #124	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5347.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #125	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5322.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #126	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)C=C1O	5340.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #127	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5463.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #128	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5423.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #129	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5423.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O[Si](C)(C)C	5432.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5338.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)C=C1O	5305.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5387.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@H]3O[Si](C)(C)C	5316.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5368.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #19	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5505.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5399.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5387.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)C=C1O	5346.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5445.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5400.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5409.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5367.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5505.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	5398.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5338.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)C=C1O	5305.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5411.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O[Si](C)(C)C	5432.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5386.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)C=C1O	5345.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C	5505.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5513.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C1O	5471.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5470.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5430.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5386.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5312.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5339.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4)C2=C1O)[C@H]3O	5262.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@@H]3O	5288.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@@H]3O	5393.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5306.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5279.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #45	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5350.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5292.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5324.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5438.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5348.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5386.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5311.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #51	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5324.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5303.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5293.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #54	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5255.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #55	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5381.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@H]3O	5288.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5243.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5186.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #59	C[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5311.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5505.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #60	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5369.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5270.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5233.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5381.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)C=C1O	5340.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5347.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5323.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5338.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #68	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5302.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #69	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5303.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C)=CC(O)=C1O	5409.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #70	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5393.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5333.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5300.9	Semi standard non polar	33892256
Corilagin,3TMS,isomer #73	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5293.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5302.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5278.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #76	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5220.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #77	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)[C@@H](OC2=O)[C@@H]1O	5332.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4)C2=C1O)[C@@H]3O	5262.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4)C2=C1O)[C@@H]3O	5293.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C	5368.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5235.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #81	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5249.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5310.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #83	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5243.0	Semi standard non polar	33892256
Corilagin,3TMS,isomer #84	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5186.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #85	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)=CC(O)=C1O	5332.2	Semi standard non polar	33892256
Corilagin,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C)[C@@H]3O)C=C1O	5304.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #87	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C)=C1O	5325.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #88	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C	5294.8	Semi standard non polar	33892256
Corilagin,3TMS,isomer #89	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5338.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	5397.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #90	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5350.1	Semi standard non polar	33892256
Corilagin,3TMS,isomer #91	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5402.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #92	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5324.4	Semi standard non polar	33892256
Corilagin,3TMS,isomer #93	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5287.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #94	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5312.7	Semi standard non polar	33892256
Corilagin,3TMS,isomer #95	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5332.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #96	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5278.3	Semi standard non polar	33892256
Corilagin,3TMS,isomer #97	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5219.5	Semi standard non polar	33892256
Corilagin,3TMS,isomer #98	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5380.6	Semi standard non polar	33892256
Corilagin,3TMS,isomer #99	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5293.9	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2	6013.7	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5895.0	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5919.0	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5884.0	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5924.9	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5924.6	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5884.0	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5918.6	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]2O	6005.5	Semi standard non polar	33892256
Corilagin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5936.8	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C(C)(C)C	6010.1	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C(C)(C)C)[C@@H]3O	5894.8	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5934.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5884.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5812.8	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5878.5	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	6003.4	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5877.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5834.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5893.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5824.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O[Si](C)(C)C(C)(C)C	5922.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C2=C1O)[C@@H]3O	5783.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](OC(=O)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5812.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@@H]3O	5925.5	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5820.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5789.8	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5900.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5824.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5884.0	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O	6014.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5891.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC2=O)[C@H]1O[Si](C)(C)C(C)(C)C	5998.1	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O[C@H](COC2=O)[C@H]1O	5840.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5935.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5895.0	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5892.4	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O	5840.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC2=O)[C@@H]1O	6015.4	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O[Si](C)(C)C(C)(C)C)[C@H]3O	5895.5	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5820.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5788.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O	5925.7	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	6011.1	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O	5877.7	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]([C@H]2O)[C@@H]3O)C=C1O	5833.5	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC2=O)[C@@H]1O	6003.4	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]3O)=CC(O)=C1O	6014.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C1O	5965.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5942.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5911.3	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H](COC(=O)C4=C(C(O)=C(O)C(O)=C4)C2=C1O)[C@H]3O[Si](C)(C)C(C)(C)C	5922.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	5998.6	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]1[C@@H]2O[Si](C)(C)C(C)(C)C	6158.2	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6008.9	Semi standard non polar	33892256
Corilagin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]([C@H]2O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C1O	5962.1	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 - Corilagin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kk9-1400901000-f9ee94000466cc2a5d98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corilagin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Corilagin 10V, Positive-QTOF	splash10-0uk9-0912102000-747eb30db0e36223c7d1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 20V, Positive-QTOF	splash10-0udi-0910100000-c09c146b163418500f06	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 40V, Positive-QTOF	splash10-0fi0-0930000000-7dda7b5a680cd0912f1b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 10V, Negative-QTOF	splash10-0gc0-0900214000-ac8138ca0eb7e3474411	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 20V, Negative-QTOF	splash10-014i-1900301000-bedf60486b80a8240cc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 40V, Negative-QTOF	splash10-0lfu-4920200000-73686c08722f918b4f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 10V, Positive-QTOF	splash10-00kr-0400709000-974c3fccc24061e5bfcb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 20V, Positive-QTOF	splash10-0gbi-1900801000-39727df01a08af3c68c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 40V, Positive-QTOF	splash10-0ufr-3900420000-d3d45ea63d8935f0bd13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 10V, Negative-QTOF	splash10-016r-0900101000-19cd1c40012f2b1310f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 20V, Negative-QTOF	splash10-0i29-0900522000-f1a8081561856ad5378d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corilagin 40V, Negative-QTOF	splash10-0100-5900750000-0bf5a21943a40e85788b	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corilagin

METLIN ID

Not Available

PubChem Compound

73568

PDB ID

Not Available

ChEBI ID

3884

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shen ZQ, Dong ZJ, Peng H, Liu JK: Modulation of PAI-1 and tPA activity and thrombolytic effects of corilagin. Planta Med. 2003 Dec;69(12):1109-12. [PubMed:14750026 ]
(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for Corilagin (HMDB0031457)

MOL for HMDB0031457 (Corilagin)

3D MOL for HMDB0031457 (Corilagin)

3D SDF for HMDB0031457 (Corilagin)

3D-SDF for HMDB0031457 (Corilagin)

PDB for HMDB0031457 (Corilagin)

3D PDB for HMDB0031457 (Corilagin)

SMILES for HMDB0031457 (Corilagin)

INCHI for HMDB0031457 (Corilagin)

Structure for HMDB0031457 (Corilagin)

3D Structure for HMDB0031457 (Corilagin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra