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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:48 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029813

Secondary Accession Numbers

HMDB29813

Metabolite Identification

Common Name

5'-Hydroxycastavinol

Description

5'-Hydroxycastavinol belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Based on a literature review very few articles have been published on 5'-Hydroxycastavinol.

Structure

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

  Mrv0541 02241210472D          

 40 44  0  0  0  0            999 V2000
   -2.8518   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0029813
     RDKit          3D
5'-Hydroxycastavinol
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.9531   -4.0409   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -4.3643   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -3.4128    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.0982    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.1020    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.2894    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.4744   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    1.5436   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6575   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.7284   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.8515   -4.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    3.6299   -3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    3.5211   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    4.4387   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.4490   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    2.2491    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    0.7338    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.1687   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.2608   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.6827   -0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -2.0499    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -3.5306    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -3.8691    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.4262   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -2.3925   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6982   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.0334   -1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.2557   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4119   -2.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    2.4173    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    3.4623    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.8940    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.1775    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.2157    3.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.2147    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.4994    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.8202    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -3.2098    4.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -3.8207    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -5.1316    2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -3.6293   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.1698   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.8293   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.8022   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    0.9509   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.6201   -5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.4674   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    4.4667   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    2.8135    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.6878    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0166    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.6854    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -4.0399    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -4.0385   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -3.0882    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.6941    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.2040   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.4638   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.2828   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    1.2555   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.4495   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    4.2378    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.0020    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.9603    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    4.7921    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    4.0116    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.7796    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.7603    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.5097    4.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -5.3551    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 36 68  1  0
 38 69  1  0
 40 70  1  0
M  END

  Mrv0541 02241210472D          

 40 44  0  0  0  0            999 V2000
   -2.8518   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8573   -3.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7191    2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029813

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3

> <INCHI_KEY>
ADFRCNLBRJARNV-UHFFFAOYSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.508

> <EXACT_MASS>
566.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.33570166796825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethan-1-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.2608015760000002

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.447342357417607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.826188974515318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703822036

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
131.2292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
castavinol C3

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029813
     RDKit          3D
5'-Hydroxycastavinol
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.9531   -4.0409   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -4.3643   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -3.4128    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.0982    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.1020    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.2894    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.4744   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    1.5436   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6575   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.7284   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.8515   -4.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    3.6299   -3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    3.5211   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    4.4387   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.4490   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    2.2491    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    0.7338    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.1687   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.2608   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.6827   -0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -2.0499    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -3.5306    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -3.8691    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.4262   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -2.3925   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6982   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.0334   -1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.2557   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4119   -2.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    2.4173    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    3.4623    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.8940    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.1775    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.2157    3.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.2147    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.4994    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.8202    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -3.2098    4.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -3.8207    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -5.1316    2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -3.6293   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.1698   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.8293   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.8022   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    0.9509   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.6201   -5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.4674   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    4.4667   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    2.8135    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.6878    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0166    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.6854    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -4.0399    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -4.0385   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -3.0882    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.6941    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.2040   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.4638   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.2828   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    1.2555   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.4495   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    4.2378    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.0020    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.9603    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    4.7921    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    4.0116    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.7796    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.7603    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.5097    4.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -5.3551    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 36 68  1  0
 38 69  1  0
 40 70  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      -5.323  -1.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.323  -3.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.994  -3.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -3.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.664  -1.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.994  -0.884   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.332  -3.959   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.003  -3.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.003  -1.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -0.884   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.661  -3.959   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.994   0.656   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.335  -3.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.335  -5.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.664  -6.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.996  -5.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.996  -3.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.664  -3.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.777   1.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.107  -1.125   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.777   2.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.261   1.580   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.326  -3.189   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.334  -6.269   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.261   3.120   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.596   2.350   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.342   4.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.865   6.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.642   6.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.679   5.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.201   3.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.308   3.420   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.902   7.170   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.401   6.849   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.783   1.955   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.230   2.591   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.180   5.520   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.119   7.809   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.661  -3.957   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.664  -7.809   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   12                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13   20                                             
CONECT    9    8   10   35                                                  
CONECT   10    5    9   19                                                  
CONECT   11    2                                                            
CONECT   12    6                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   13   17                                                       
CONECT   19   10   20   21   22                                             
CONECT   20    8   19                                                       
CONECT   21   19                                                            
CONECT   22   19   25   26                                                  
CONECT   23   17   39                                                       
CONECT   24   16                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   28   32                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   27   31   35                                                  
CONECT   33   28   34                                                       
CONECT   34   33                                                            
CONECT   35    9   32                                                       
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   23                                                            
CONECT   40   15                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0029813
HETATM    1  C1  UNL     1      -2.953  -4.041  -1.618  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.638  -4.364  -0.278  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.216  -3.413   0.642  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.092  -2.098   0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.673  -1.102   1.136  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.551   0.289   0.709  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.348   0.474  -0.458  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.149   1.544  -1.331  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.916   1.657  -2.476  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.725   2.728  -3.358  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.491   2.851  -4.509  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.748   3.630  -3.010  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.981   3.521  -1.871  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.012   4.439  -1.550  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.173   2.449  -0.990  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.421   2.249   0.246  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.169   0.734   0.401  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.401   0.169  -0.709  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.683  -0.261  -0.453  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.765  -1.683  -0.474  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.892  -2.050   0.275  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.037  -3.531   0.328  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.189  -3.869   1.092  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.149  -1.426  -0.242  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.122  -2.393  -0.531  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.861  -0.698  -1.555  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.991   0.033  -1.903  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.699   0.256  -1.419  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.135   0.412  -2.695  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.382   2.417   1.421  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.434   3.462   1.101  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.594   2.894   2.578  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.151   4.177   2.563  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.551   2.216   3.581  1.00  0.00           O  
HETATM   35  O12 UNL     1      -1.992   1.215   1.632  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.391  -1.499   2.418  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.517  -2.820   2.809  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.231  -3.210   4.108  1.00  0.00           O  
HETATM   39  C26 UNL     1      -1.937  -3.821   1.920  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.047  -5.132   2.361  1.00  0.00           O  
HETATM   41  H1  UNL     1      -2.063  -3.629  -2.169  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.651  -3.170  -1.536  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.467  -4.829  -2.163  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.313  -1.802  -0.750  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.684   0.951  -2.749  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.333   3.620  -5.112  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.594   4.467  -3.694  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.590   4.467  -0.773  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.493   2.814   0.367  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.484   0.688   1.302  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.018  -0.017   0.584  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.766  -1.685   1.332  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.202  -4.040   0.881  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.142  -4.039  -0.643  1.00  0.00           H  
HETATM   55  H15 UNL     1       4.514  -3.088   1.612  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.596  -0.694   0.480  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.975  -2.204  -0.058  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.718  -1.464  -2.348  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.011   0.283  -2.865  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.057   1.255  -1.074  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.639  -0.450  -2.882  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.062   4.238   0.397  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.666   4.002   2.039  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.356   2.960   0.764  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.145   4.792   3.438  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.258   4.012   2.577  1.00  0.00           H  
HETATM   67  H27 UNL     1      -0.059   4.780   1.663  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.054  -0.760   3.162  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.930  -2.510   4.764  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.826  -5.355   3.315  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6   36   36
CONECT    6    7   17   35
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   13   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   30   49
CONECT   17   18   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21
CONECT   21   22   24   52
CONECT   22   23   53   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   61
CONECT   30   31   32   35
CONECT   31   62   63   64
CONECT   32   33   34   34
CONECT   33   65   66   67
CONECT   36   37   68
CONECT   37   38   39   39
CONECT   38   69
CONECT   39   40
CONECT   40   70
END

HMDB0029813
     RDKit          3D
5'-Hydroxycastavinol
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.9531   -4.0409   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -4.3643   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -3.4128    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.0982    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.1020    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.2894    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.4744   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    1.5436   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6575   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.7284   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.8515   -4.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    3.6299   -3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    3.5211   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    4.4387   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.4490   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    2.2491    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    0.7338    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.1687   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.2608   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.6827   -0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -2.0499    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -3.5306    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -3.8691    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.4262   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -2.3925   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6982   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.0334   -1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.2557   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4119   -2.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    2.4173    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    3.4623    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.8940    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.1775    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.2157    3.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.2147    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.4994    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.8202    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -3.2098    4.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -3.8207    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -5.1316    2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -3.6293   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -3.1698   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.8293   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.8022   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    0.9509   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.6201   -5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.4674   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    4.4667   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    2.8135    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.6878    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0166    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.6854    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -4.0399    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -4.0385   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -3.0882    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.6941    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.2040   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.4638   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.2828   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    1.2555   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.4495   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    4.2378    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    4.0020    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.9603    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    4.7921    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    4.0116    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.7796    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.7603    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.5097    4.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -5.3551    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 36 68  1  0
 38 69  1  0
 40 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₄

Average Molecular Weight

566.508

Monoisotopic Molecular Weight

566.163555668

IUPAC Name

1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethan-1-one

Traditional Name

castavinol C3

CAS Registry Number

183607-17-2

SMILES

COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O

InChI Identifier

InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3

InChI Key

ADFRCNLBRJARNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Catechol
Phenol ether
Methoxybenzene
Anisole
Phenol
Ketal
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029813)
Cytoplasm (HMDB: HMDB0029813)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029813)

Source

Endogenous

Endogenous (HMDB: HMDB0029813)

Plant

Plant (HMDB: HMDB0029813)

Exogenous

Food

Food (HMDB: HMDB0029813)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0029813)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10330 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.35 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.26	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.23 m³·mol⁻¹	ChemAxon
Polarizability	54.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.318	31661259
DarkChem	[M-H]-	223.056	31661259
DeepCCS	[M-2H]-	249.789	30932474
DeepCCS	[M+Na]+	225.214	30932474
AllCCS	[M+H]+	225.1	32859911
AllCCS	[M+H-H2O]+	223.5	32859911
AllCCS	[M+NH4]+	226.5	32859911
AllCCS	[M+Na]+	226.9	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxycastavinol	COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	5504.3	Standard polar	33892256
5'-Hydroxycastavinol	COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4404.4	Standard non polar	33892256
5'-Hydroxycastavinol	COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4826.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxycastavinol,1TMS,isomer #1	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4602.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #2	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4566.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #3	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4606.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #4	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4589.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #5	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4567.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #6	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4582.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #7	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4603.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #8	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4635.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TMS,isomer #9	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4651.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #1	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4492.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #10	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4422.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #11	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4426.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #12	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4420.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #13	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4390.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #14	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4408.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4457.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #16	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4489.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #17	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4456.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #18	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4468.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #19	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4441.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #2	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4456.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #20	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4450.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #21	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4507.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #22	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4481.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #23	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4444.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #24	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4446.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #25	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4449.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #26	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4507.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #27	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4444.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #28	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4412.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #29	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4451.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #3	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4460.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4487.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #31	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4462.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #32	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4433.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4511.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #34	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4489.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4487.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #36	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4510.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #4	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4451.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #5	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4419.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #6	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4438.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #7	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4455.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4480.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TMS,isomer #9	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4460.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #1	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4366.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #10	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4276.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #11	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4300.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #12	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4333.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #13	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4338.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #14	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4350.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #15	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4305.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #16	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4328.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #17	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4337.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4354.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #19	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4322.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #2	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4368.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #20	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4328.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #21	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4350.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #22	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4364.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #23	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4317.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #24	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4298.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #25	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4324.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #26	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4327.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #27	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4351.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #28	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4364.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #29	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4342.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #3	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4377.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #30	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4343.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #31	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4357.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #32	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4300.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #33	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4321.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #34	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4356.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #35	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4297.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #36	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4312.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #37	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4259.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #38	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4278.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #39	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4323.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #4	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4320.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #40	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4336.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #41	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4293.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #42	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4312.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #43	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4340.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #44	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4310.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #45	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4315.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #46	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4356.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #47	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4306.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #48	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4316.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #49	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4342.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #5	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4344.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #50	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4355.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #51	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4383.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #52	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4335.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #53	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4359.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4391.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #55	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4335.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #56	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4288.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #57	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4317.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #58	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4354.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #59	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4344.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #6	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4371.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #60	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4363.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #61	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4409.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #62	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4339.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #63	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4372.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #64	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4398.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #65	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4366.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #66	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4354.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #67	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4363.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #68	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4404.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #69	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4311.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4372.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #70	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4317.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #71	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4364.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #72	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4346.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #73	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4384.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #74	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4395.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #75	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4302.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #76	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4351.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #77	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4365.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #78	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4304.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #79	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4322.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #8	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4324.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #80	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4386.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #81	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4333.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #82	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4397.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #83	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4352.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #84	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4373.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,3TMS,isomer #9	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4334.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #1	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4227.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #10	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4264.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #100	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4266.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #101	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4310.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #102	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4217.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #103	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4232.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #104	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4276.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #105	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4207.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #106	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4222.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #107	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4255.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #108	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4294.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #109	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4313.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #11	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4265.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #110	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4329.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #111	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4305.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #112	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4214.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #113	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4221.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #114	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4270.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #115	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4272.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #116	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4286.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #117	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4302.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #118	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4223.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #119	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4242.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #12	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4233.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #120	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4256.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #121	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4309.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #122	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4208.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #123	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4211.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #124	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4285.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #125	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4237.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #126	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4258.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #13	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4235.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #14	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4281.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4277.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #16	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4225.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #17	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4219.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4215.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #19	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4251.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #2	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4242.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #20	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4263.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #21	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4291.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #22	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4222.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #23	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4169.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #24	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4191.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #25	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4220.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #26	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4219.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #27	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4184.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #28	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4185.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #29	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4238.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #3	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4193.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4231.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #31	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4175.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #32	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4174.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4172.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #34	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4209.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4216.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #36	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4248.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #37	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4248.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #38	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4262.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #39	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4275.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #4	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4205.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #40	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4293.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #41	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4234.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #42	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4218.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #43	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4240.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #44	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4243.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #45	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4271.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #46	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4274.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #47	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4250.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #48	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4241.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #49	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4256.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #5	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4259.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #50	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4249.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #51	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4269.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #52	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4295.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #53	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4232.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4253.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #55	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4242.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #56	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4278.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #57	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4227.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #58	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4239.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #59	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4200.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4235.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #60	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4208.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #61	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4234.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #62	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4264.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #63	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4218.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #64	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4230.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #65	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4264.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #66	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4233.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #67	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4239.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #68	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4279.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #69	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4227.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #7	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4269.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #70	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4223.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #71	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4264.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #72	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4215.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #73	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4173.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #74	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4185.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #75	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4219.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #76	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4185.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #77	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4192.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #78	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4235.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #79	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4179.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #8	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4217.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #80	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4181.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #81	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4220.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #82	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4242.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #83	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4257.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #84	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4289.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #85	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4232.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #86	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4239.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #87	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4268.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #88	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C	4245.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #89	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4257.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #9	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C)=C1O	4235.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #90	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4270.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #91	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4253.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #92	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4247.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #93	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4196.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #94	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4222.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #95	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4258.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #96	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4261.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #97	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4284.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #98	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4323.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,4TMS,isomer #99	COC1=CC(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4254.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #1	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4833.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #2	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4815.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #3	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4828.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #4	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4831.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #5	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4801.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #6	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4808.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #7	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4821.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #8	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4859.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,1TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4866.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #1	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4968.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #10	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4911.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #11	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4894.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #12	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4895.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #13	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4857.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #14	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4856.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4928.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #16	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4942.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #17	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4896.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #18	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4904.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #19	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4882.5	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #2	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4927.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #20	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4878.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #21	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4937.8	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #22	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4940.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #23	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4897.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #24	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4872.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #25	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4875.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #26	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4943.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #27	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4903.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #28	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4858.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #29	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4866.3	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #3	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4913.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #30	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4904.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #31	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4901.2	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #32	COC1=CC(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O)=C1O	4860.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #33	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4913.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #34	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O	4957.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #35	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4933.0	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #36	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(O)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4968.4	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #4	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4913.6	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #5	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4873.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #6	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4873.7	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #7	COC1=CC(C23OC4=CC(O)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4928.1	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4938.9	Semi standard non polar	33892256
5'-Hydroxycastavinol,2TBDMS,isomer #9	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C2OC2OC(CO)C(O)C(O)C2O)C(C)(C(C)=O)O3)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4951.9	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 - 5'-Hydroxycastavinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200250000-35b6fe9c33503897cff1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9110021000-60ec4f96cbf2ed37b222	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS ("5'-Hydroxycastavinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycastavinol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	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 - 5'-Hydroxycastavinol 10V, Positive-QTOF	splash10-05n0-0803790000-a63963245e8447c5a9c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 20V, Positive-QTOF	splash10-0a4r-0609810000-739b9edf4e9104e79489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 40V, Positive-QTOF	splash10-000i-2903100000-e756d26082d33ff04b78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 10V, Negative-QTOF	splash10-0gb9-1201490000-edf959f363788dca88fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 20V, Negative-QTOF	splash10-0w2i-1509640000-3562091b6610ca36c138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 40V, Negative-QTOF	splash10-0hii-9638400000-04613868468268cec6f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 10V, Negative-QTOF	splash10-014i-0000090000-769899139fb18c3e8476	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 20V, Negative-QTOF	splash10-0v09-2305590000-df0c33982f399d09b1e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 40V, Negative-QTOF	splash10-0zg0-3109520000-6a8d38fd8e84bc09fb1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 10V, Positive-QTOF	splash10-0a4i-0001950000-a2718f06125c6b08bd59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 20V, Positive-QTOF	splash10-05mk-0001290000-7565012303c75c82f6b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycastavinol 40V, Positive-QTOF	splash10-0005-8306930000-03842c2e74706bbfb5ab	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

FDB001024

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

57515151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811511

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.. .

Showing metabocard for 5'-Hydroxycastavinol (HMDB0029813)

MOL for HMDB0029813 (5'-Hydroxycastavinol)

3D MOL for HMDB0029813 (5'-Hydroxycastavinol)

3D SDF for HMDB0029813 (5'-Hydroxycastavinol)

3D-SDF for HMDB0029813 (5'-Hydroxycastavinol)

PDB for HMDB0029813 (5'-Hydroxycastavinol)

3D PDB for HMDB0029813 (5'-Hydroxycastavinol)

SMILES for HMDB0029813 (5'-Hydroxycastavinol)

INCHI for HMDB0029813 (5'-Hydroxycastavinol)

Structure for HMDB0029813 (5'-Hydroxycastavinol)

3D Structure for HMDB0029813 (5'-Hydroxycastavinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra