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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:01 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030625

Secondary Accession Numbers

HMDB30625

Metabolite Identification

Common Name

Castacrenin A

Description

Castacrenin A 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. Castacrenin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin a has been detected, but not quantified in, nuts. This could make castacrenin a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241217312D          

 44 50  0  0  0  0            999 V2000
   -2.0044    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    2.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -3.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    1.8598    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
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  2  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  2  0  0  0  0
 36 42  1  0  0  0  0
M  END

HMDB0030625
     RDKit          3D
Castacrenin A
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.5356   -0.5415    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.6549    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2098    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.7349    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -0.9680   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.2363   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.0393    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    1.4999    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    2.2242   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.4403    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    3.4713    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    0.3110    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.3117    1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.4635   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.0856   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2421   -2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -2.5618   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -3.1967   -3.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.4344   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.9232   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.8095   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.6332   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -2.5827    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -3.7495    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -2.3376    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -3.2813    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -1.1760    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.9325    1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647    0.1695    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    0.3779    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.1330    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.2753   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.1996   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.3728   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    2.9876   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.9225   -2.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.8525   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    1.5963   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.5046   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.3282   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.4771   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.2397   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.9279   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.3300   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.6267    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -1.6717   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.9504    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6568   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    3.0995   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    2.8844    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    1.8529    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    4.3202    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.9372    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.9100    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -2.6990   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -3.5665   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -3.3794   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.4879    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -4.1372    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    2.4639    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    4.5504   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    4.7701   -2.5190 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
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  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
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END


  Mrv0541 02241217312D          

 44 50  0  0  0  0            999 V2000
   -2.0044    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    2.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -3.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    1.8598    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
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  2  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030625

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2

> <INCHI_KEY>
ORHDVCFHUVVLAU-UHFFFAOYSA-N

> <FORMULA>
C27H18O17

> <MOLECULAR_WEIGHT>
614.4216

> <EXACT_MASS>
614.05439915

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.837658024477776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[4-(1,2-dihydroxyethyl)-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6171849426666667

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.044709076803524

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.276465285643367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668891780882464

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
138.56879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[4-(1,2-dihydroxyethyl)-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030625
     RDKit          3D
Castacrenin A
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.5356   -0.5415    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.6549    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2098    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.7349    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -0.9680   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.2363   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.0393    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    1.4999    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    2.2242   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.4403    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    3.4713    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    0.3110    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.3117    1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.4635   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.0856   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2421   -2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -2.5618   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -3.1967   -3.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.4344   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.9232   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.8095   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.6332   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -2.5827    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -3.7495    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -2.3376    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -3.2813    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -1.1760    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.9325    1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647    0.1695    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    0.3779    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.1330    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.2753   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.1996   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.3728   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    2.9876   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.9225   -2.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.8525   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    1.5963   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.5046   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.3282   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.4771   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.2397   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.9279   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.3300   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.6267    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -1.6717   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.9504    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6568   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    3.0995   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    2.8844    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    1.8529    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    4.3202    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.9372    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.9100    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -2.6990   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -3.5665   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -3.3794   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.4879    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -4.1372    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    2.4639    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    4.5504   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    4.7701   -2.5190 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
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  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
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.741   1.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.741   0.027   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.411  -0.744   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.080   0.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.080   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.411   2.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.245   2.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.245   3.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.080   4.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.411   3.867   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.211   2.049   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.128   0.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.211  -0.453   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.258  -0.744   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.741   4.646   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.080   6.169   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.579   4.638   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.683  -1.920   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.669   0.805   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.440  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.440   2.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.107   2.321   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.107   0.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.438   0.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.771   0.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.771   2.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.438   3.086   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.769   0.009   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.769  -1.532   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.107  -2.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.438  -1.532   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.771  -2.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.102  -1.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.102   0.009   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.107  -3.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.438  -4.628   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.771  -3.857   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.438   4.628   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.102   3.092   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.440  -2.303   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.769  -4.628   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.438  -6.169   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.438   0.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.672   3.472   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8   22                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    6    9   15                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13    2   12   18                                                  
CONECT   14    4                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18   13                                                            
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   44                                                       
CONECT   22    7   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   39                                                  
CONECT   27   22   26   38                                                  
CONECT   28   23   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   24   30   32                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   40                                                  
CONECT   34   25   33                                                       
CONECT   35   30   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   32   36                                                       
CONECT   38   27                                                            
CONECT   39   26                                                            
CONECT   40   33                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   28                                                            
CONECT   44   21                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0030625
HETATM    1  O1  UNL     1       0.536  -0.542   1.566  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.622  -0.655   1.098  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.785  -0.210   1.694  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.065  -0.735   1.397  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.263  -0.968  -0.074  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.634   0.236  -0.609  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.187   1.039   0.354  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.570   1.500   0.022  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.479   2.224  -1.183  1.00  0.00           O  
HETATM   10  C6  UNL     1      -6.045   2.440   1.131  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.143   3.471   1.274  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.124   0.311   1.672  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.343  -0.312   1.960  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.032  -1.464  -0.751  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.186  -2.086  -1.971  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.444  -2.242  -2.542  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.045  -2.562  -2.630  1.00  0.00           C  
HETATM   18  O8  UNL     1      -1.204  -3.197  -3.875  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.222  -2.434  -2.112  1.00  0.00           C  
HETATM   20  O9  UNL     1       1.304  -2.923  -2.808  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.341  -1.809  -0.894  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.625  -1.633  -0.279  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.145  -2.583   0.570  1.00  0.00           C  
HETATM   24  O10 UNL     1       1.473  -3.749   0.880  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.383  -2.338   1.119  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.943  -3.281   1.987  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.097  -1.176   0.836  1.00  0.00           C  
HETATM   28  O12 UNL     1       5.275  -0.932   1.352  1.00  0.00           O  
HETATM   29  C17 UNL     1       5.965   0.170   1.090  1.00  0.00           C  
HETATM   30  O13 UNL     1       7.101   0.378   1.604  1.00  0.00           O  
HETATM   31  C18 UNL     1       5.469   1.133   0.246  1.00  0.00           C  
HETATM   32  C19 UNL     1       6.191   2.275  -0.021  1.00  0.00           C  
HETATM   33  C20 UNL     1       5.636   3.200  -0.876  1.00  0.00           C  
HETATM   34  O14 UNL     1       6.284   4.373  -1.203  1.00  0.00           O  
HETATM   35  C21 UNL     1       4.391   2.988  -1.448  1.00  0.00           C  
HETATM   36  O15 UNL     1       3.835   3.923  -2.309  1.00  0.00           O  
HETATM   37  C22 UNL     1       3.655   1.852  -1.192  1.00  0.00           C  
HETATM   38  O16 UNL     1       2.471   1.596  -1.705  1.00  0.00           O  
HETATM   39  C23 UNL     1       1.804   0.505  -1.436  1.00  0.00           C  
HETATM   40  O17 UNL     1       0.686   0.328  -1.958  1.00  0.00           O  
HETATM   41  C24 UNL     1       2.310  -0.477  -0.575  1.00  0.00           C  
HETATM   42  C25 UNL     1       3.559  -0.240  -0.016  1.00  0.00           C  
HETATM   43  C26 UNL     1       4.215   0.928  -0.335  1.00  0.00           C  
HETATM   44  C27 UNL     1      -0.761  -1.330  -0.220  1.00  0.00           C  
HETATM   45  H1  UNL     1      -3.310  -1.627   2.011  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.113  -1.672  -0.194  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.527   1.950   0.445  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.247   0.657  -0.124  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.042   3.099  -0.949  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.017   2.884   0.811  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.211   1.853   2.053  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.471   4.320   0.903  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.863   0.937   2.524  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.569  -0.910   1.197  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.531  -2.699  -3.433  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.463  -3.566  -4.419  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.387  -3.379  -3.660  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.733  -4.488   1.460  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.542  -4.137   2.267  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.174   2.464   0.418  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.194   4.550  -0.798  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.350   4.770  -2.519  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   12   45
CONECT    5    6   14   46
CONECT    6    7
CONECT    7    8   12   47
CONECT    8    9   10   48
CONECT    9   49
CONECT   10   11   50   51
CONECT   11   52
CONECT   12   13   53
CONECT   13   54
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   19   19
CONECT   18   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   44   44
CONECT   22   23   23   41
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   27   27
CONECT   26   59
CONECT   27   28   42
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   43   43
CONECT   32   33   33   60
CONECT   33   34   35
CONECT   34   61
CONECT   35   36   37   37
CONECT   36   62
CONECT   37   38   43
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42   42
CONECT   42   43
END

HMDB0030625
     RDKit          3D
Castacrenin A
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.5356   -0.5415    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.6549    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2098    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.7349    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -0.9680   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.2363   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.0393    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    1.4999    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    2.2242   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.4403    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    3.4713    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    0.3110    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.3117    1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.4635   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.0856   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2421   -2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -2.5618   -2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -3.1967   -3.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.4344   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.9232   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.8095   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.6332   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -2.5827    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -3.7495    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -2.3376    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -3.2813    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -1.1760    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.9325    1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647    0.1695    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    0.3779    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.1330    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.2753   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.1996   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    4.3728   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    2.9876   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.9225   -2.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.8525   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    1.5963   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.5046   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.3282   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.4771   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.2397   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.9279   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.3300   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.6267    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -1.6717   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.9504    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6568   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    3.0995   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    2.8844    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    1.8529    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    4.3202    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.9372    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.9100    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -2.6990   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -3.5665   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -3.3794   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.4879    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -4.1372    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    2.4639    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    4.5504   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    4.7701   -2.5190 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
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  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
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₇

Average Molecular Weight

614.4216

Monoisotopic Molecular Weight

614.05439915

IUPAC Name

12-[4-(1,2-dihydroxyethyl)-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

173429-79-3

SMILES

OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O

InChI Identifier

InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2

InChI Key

ORHDVCFHUVVLAU-UHFFFAOYSA-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
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Gallic acid or derivatives
Coumarin
Isocoumarin
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030625)
Cytoplasm (HMDB: HMDB0030625)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030625)

Source

Endogenous

Endogenous (HMDB: HMDB0030625)

Plant

Plant (HMDB: HMDB0030625)

Exogenous

Food

Food (HMDB: HMDB0030625)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 238 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.09 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.62	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.57 m³·mol⁻¹	ChemAxon
Polarizability	55.84 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.691	31661259
DarkChem	[M-H]-	227.38	31661259
DeepCCS	[M+H]+	224.61	30932474
DeepCCS	[M-H]-	222.727	30932474
DeepCCS	[M-2H]-	255.968	30932474
DeepCCS	[M+Na]+	230.351	30932474
AllCCS	[M+H]+	230.9	32859911
AllCCS	[M+H-H2O]+	229.5	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.6	32859911
AllCCS	[M-H]-	235.0	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	238.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin A	OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O	6758.0	Standard polar	33892256
Castacrenin A	OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O	3670.0	Standard non polar	33892256
Castacrenin A	OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O	5772.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin A,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5627.9	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #10	C[Si](C)(C)OC1C(C(O)CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC21	5686.3	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5642.1	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5530.1	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5539.3	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5575.8	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O)C(O)=C3O)C(=O)OC1=C24	5554.3	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #7	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5633.2	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(O)CO)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5564.3	Semi standard non polar	33892256
Castacrenin A,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5550.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5556.5	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C)C(O)C1OC2=O	5411.5	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O)C2=C1O	5412.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O	5463.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(CO)O[Si](C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5442.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(CO)O[Si](C)(C)C)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5443.7	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #15	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5497.7	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(CO)O[Si](C)(C)C)C5O)C(O)=C3O)C(=O)OC1=C24	5438.6	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #17	C[Si](C)(C)OC(CO)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5550.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C	5372.7	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5390.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5401.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5358.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5364.2	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5408.4	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5369.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O[Si](C)(C)C)C1OC2=O	5449.5	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5407.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5378.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5383.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #28	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5404.5	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5378.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5410.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C)C2=C1O	5441.3	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #31	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5396.9	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #32	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5402.8	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #33	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5448.2	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5410.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #35	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C	5492.2	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #36	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5464.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #37	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5377.5	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5369.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O[Si](C)(C)C)C(O)=C3O)C(=O)OC1=C24	5471.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #4	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5451.9	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #40	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5416.3	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #41	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5407.9	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #42	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5537.9	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #43	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5452.3	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(O)CO)C2O[Si](C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5475.0	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5474.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #5	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5429.3	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #6	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5433.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #7	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5490.6	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #8	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5432.1	Semi standard non polar	33892256
Castacrenin A,2TMS,isomer #9	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5549.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5346.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #10	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5297.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #100	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C)C2=C1O	5310.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #101	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5316.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5236.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #103	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5219.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #104	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C	5320.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5246.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #106	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5229.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C	5324.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #108	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5357.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #109	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5340.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #11	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5257.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C	5331.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #111	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5307.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #112	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5301.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #113	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5407.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #114	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5303.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #115	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5308.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #116	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O[Si](C)(C)C)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5302.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #117	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5323.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #118	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5344.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #119	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5330.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #12	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5259.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #120	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5383.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #13	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5289.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #14	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5271.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #15	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5353.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #16	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5325.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #17	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5265.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5291.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #19	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5302.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5374.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #20	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5281.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5371.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #22	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5292.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #23	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5296.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #24	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5321.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #25	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5303.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #26	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5382.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #27	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5350.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #28	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5294.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #29	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5274.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5391.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #30	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5372.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #31	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5304.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #32	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5279.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #33	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5372.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #34	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5370.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #35	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5409.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #36	C[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5371.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #37	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	5281.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O	5302.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #39	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C)C(O)C1OC2=O	5255.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5370.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C)C(O)C1OC2=O	5255.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #41	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5288.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C)C(O)C1OC2=O	5268.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #43	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC2=O	5346.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(CO)O[Si](C)(C)C)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5329.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #45	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O)C2=C1O	5265.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #46	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O)C2=C1O	5291.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5304.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O)C2=C1O	5283.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	5356.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5369.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #50	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O	5294.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #51	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O	5299.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5324.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O	5304.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C)C1O[Si](C)(C)C	5379.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #55	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(CO)O[Si](C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5357.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #56	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5288.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(CO)O[Si](C)(C)C)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5269.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(CO)O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5367.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #59	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(CO)O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5366.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5411.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #60	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(CO)O[Si](C)(C)C)C5O)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5274.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #61	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5300.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #62	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5409.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #63	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5365.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(CO)O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)=C3O)C(=O)OC1=C24	5365.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #65	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C	5321.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #66	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C	5224.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #67	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C	5241.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #68	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5249.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #69	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C	5229.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5375.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #70	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	5319.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #71	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5239.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #72	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5258.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #73	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5270.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #74	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5249.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #75	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C	5339.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #76	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5285.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #77	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5206.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5188.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O[Si](C)(C)C)C1OC2=O	5292.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5465.2	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5215.5	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #81	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5196.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O[Si](C)(C)C)C1OC2=O	5296.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #83	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5332.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #84	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5305.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #85	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O[Si](C)(C)C)C1OC2=O	5307.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5267.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #87	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5286.0	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #88	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5291.6	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #89	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5269.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #9	C[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5284.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5357.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #91	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5275.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #92	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5218.7	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5196.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C)C2=C1O	5301.4	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #95	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5243.1	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5229.8	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C)C2=C1O	5313.9	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #98	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5331.3	Semi standard non polar	33892256
Castacrenin A,3TMS,isomer #99	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5298.2	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5859.1	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(C(O)CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC21	5943.6	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5903.9	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5784.0	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5773.9	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5833.6	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O)C(O)=C3O)C(=O)OC1=C24	5818.0	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5833.1	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(O)CO)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5814.6	Semi standard non polar	33892256
Castacrenin A,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5802.5	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5975.6	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C1OC2=O	5851.8	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(CO)O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	5830.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(CO)O[Si](C)(C)C(C)(C)C)C1O	5901.4	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(CO)O[Si](C)(C)C(C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5870.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(CO)O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5874.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(CO)O[Si](C)(C)C(C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5890.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(CO)O[Si](C)(C)C(C)(C)C)C5O)C(O)=C3O)C(=O)OC1=C24	5879.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C(C)(C)C	6016.4	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O[Si](C)(C)C(C)(C)C	5779.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5791.8	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5810.3	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5747.4	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5755.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5766.5	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O)C1OC2=O	5759.8	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C1OC2=O	5889.6	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(C(O)CO)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	5812.0	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5754.3	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5763.3	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5759.5	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O)C2=C1O	5759.5	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5796.0	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(C(O)CO)C3O[Si](C)(C)C(C)(C)C)C2=C1O	5861.3	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5788.6	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5796.1	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5807.4	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O	5799.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(C(O)CO)C1O[Si](C)(C)C(C)(C)C	5929.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O)C(=C13)OC2=O	5849.8	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	5779.5	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	5766.4	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(C(O)CO)C5O[Si](C)(C)C(C)(C)C)C(O)=C3O)C(=O)OC1=C24	5916.1	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5856.9	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	5782.7	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	5770.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(C(O)CO)C4O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(=C13)OC2=O	5928.9	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5876.9	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(C(O)CO)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5912.9	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(C(O)CO)C1O[Si](C)(C)C(C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5911.0	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5827.9	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5842.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5851.2	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5845.0	Semi standard non polar	33892256
Castacrenin A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C(C)(C)C	5979.0	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 - Castacrenin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ed-8000390000-c793d8ac7e6c0159d647	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (1 TMS) - 70eV, Positive	splash10-0ftu-7900543000-95fbdc47013e2aa23a2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 10V, Positive-QTOF	splash10-014j-2000097000-5885d53d5c3a727ffc0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 20V, Positive-QTOF	splash10-0udi-1000930000-5ffca8f04a5dc2eac965	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 40V, Positive-QTOF	splash10-05fs-9000260000-02f2a74d0f5ecfdc1afb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 10V, Negative-QTOF	splash10-0nmi-2000093000-c67c888394a028f10683	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 20V, Negative-QTOF	splash10-114i-3011090000-97ed8a216e1aa460437b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 40V, Negative-QTOF	splash10-0a4l-9110230000-bc8a3b07b0e6011e233b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 10V, Positive-QTOF	splash10-014i-0000169000-929f557c3ca6e5a99480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 20V, Positive-QTOF	splash10-0gb9-0000095000-2df8d5781a27564f76f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 40V, Positive-QTOF	splash10-03du-4001390000-43ae52c0f81feeb75c6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 10V, Negative-QTOF	splash10-03di-0000079000-22e87638ccad8a183b5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 20V, Negative-QTOF	splash10-0ue9-0000090000-a5f95ae4789cc7f07d37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin A 40V, Negative-QTOF	splash10-052f-3010290000-9038bcb8e1c67032be48	2021-09-22	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

FDB002525

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85270241

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

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

Reactions

Castacrenin A → [2-hydroxy-2-(5,11,12,13-tetrahydroxy-8-oxo-10-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-4-yl)ethoxy]sulfonic acid	details
Castacrenin A → [4-(1,2-dihydroxyethyl)-11,12,13-trihydroxy-8-oxo-10-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-5-yl]oxidanesulfonic acid	details
Castacrenin A → [2-hydroxy-1-(5,11,12,13-tetrahydroxy-8-oxo-10-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-4-yl)ethoxy]sulfonic acid	details

Showing metabocard for Castacrenin A (HMDB0030625)

MOL for HMDB0030625 (Castacrenin A)

3D MOL for HMDB0030625 (Castacrenin A)

3D SDF for HMDB0030625 (Castacrenin A)

3D-SDF for HMDB0030625 (Castacrenin A)

PDB for HMDB0030625 (Castacrenin A)

3D PDB for HMDB0030625 (Castacrenin A)

SMILES for HMDB0030625 (Castacrenin A)

INCHI for HMDB0030625 (Castacrenin A)

Structure for HMDB0030625 (Castacrenin A)

3D Structure for HMDB0030625 (Castacrenin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions