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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:46 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029808

Secondary Accession Numbers

HMDB29808

Metabolite Identification

Common Name

Castavinol

Description

Castavinol belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Thus their formation leads to a wine color loss. Castavinols are natural phenolic compounds found in red wines. Castavinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castavinol has been detected, but not quantified in, alcoholic beverages. This could make castavinol a potential biomarker for the consumption of these foods. These molecules are colorless and are derived from anthocyanin pigments.

Structure

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


  Mrv0541 02241216512D          

 39 43  0  0  0  0            999 V2000
   -2.8519   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -2.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5684   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0029808
     RDKit          3D
Castavinol
 69 73  0  0  0  0  0  0  0  0999 V2000
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 39 69  1  0
M  END


  Mrv0541 02241216512D          

 39 43  0  0  0  0            999 V2000
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  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
 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>
HMDB0029808

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=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/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3

> <INCHI_KEY>
JRJMBDKZBKOKEW-UHFFFAOYSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.5086

> <EXACT_MASS>
550.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
53.29923891671697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-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>
0.5643668976666665

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.830212998262683

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951105941187526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703822036

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
129.2483

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-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]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029808
     RDKit          3D
Castavinol
 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.7857    4.6032   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    4.4394    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.2150    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    2.0577    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.8112    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.3729    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.3464   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.8778   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.5957   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.1713   -3.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -0.8860   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.0077   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -2.2969   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1369   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.7263   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.9351   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.5295   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.7001    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.1412    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -0.5783   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.4121   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.0354   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.1584   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.8653    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -0.2547    0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.3986    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.8258    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    1.0236    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.2183    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -2.5699    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -3.3431    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -3.5282    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -3.3165    2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -4.4939    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5791    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.7274    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.8832    3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    3.1098    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    4.2635    3.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    5.6772   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    4.2725   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    3.9903   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    2.2081   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    0.0707   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -0.0918   -5.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.4628   -4.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -3.3528   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.4351   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.2241   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.7846   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.2659   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.1072   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.8242   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -1.6492   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.6680   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.0979    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    1.1509    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.0109    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5705    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.5892    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -3.7776   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.6953    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -4.1701    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -3.5071    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -2.2773    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -4.0590    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.2048    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.8390    4.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    5.1869    3.4500 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  2  0
 38 39  1  0
 38  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  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      -5.324  -2.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.324  -3.959   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.994  -4.729   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -3.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.664  -2.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.994  -1.654   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.332  -4.729   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.003  -3.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.003  -2.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -1.654   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.661  -4.729   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.994  -0.114   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.335  -4.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.335  -6.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.664  -7.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.997  -6.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.997  -4.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.664  -3.964   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.777   0.410   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.107  -1.896   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.777   1.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.261   0.810   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.326  -3.959   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.334  -7.040   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.261   2.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.596   1.580   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.343   3.790   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.865   5.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.642   5.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.679   4.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.201   2.964   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.308   2.650   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.902   6.401   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.401   6.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.783   1.185   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.231   1.821   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.180   4.750   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.119   7.040   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.661  -4.727   0.000  0.00  0.00           C+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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0029808
HETATM    1  C1  UNL     1      -1.786   4.603  -0.282  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.763   4.439   1.116  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.730   3.215   1.736  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.719   2.058   0.963  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.685   0.811   1.541  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.678  -0.373   0.695  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.784  -0.346  -0.188  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.765  -0.878  -1.463  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.747  -0.596  -2.393  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.637  -1.171  -3.630  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.625  -0.886  -4.558  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.596  -2.008  -3.973  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.595  -2.297  -3.027  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.552  -3.137  -3.366  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.705  -1.726  -1.804  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.718  -1.935  -0.718  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.418  -0.529  -0.153  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.725  -0.700   0.586  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.787   0.141   0.217  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.766  -0.578  -0.459  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.642   0.412  -0.968  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.371  -0.035  -2.195  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.139  -1.158  -2.028  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.498   0.865   0.163  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.214  -0.255   0.609  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.672   1.399   1.277  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.742   2.826   1.262  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.238   1.024   1.306  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.482   2.218   1.222  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.369  -2.570   0.494  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.603  -3.343   0.072  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.398  -3.528   1.086  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.117  -3.316   2.463  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.006  -4.494   0.467  1.00  0.00           O  
HETATM   35  O12 UNL     1      -1.710  -1.579   1.390  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.661   0.727   2.912  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.672   1.883   3.703  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.706   3.110   3.102  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.717   4.264   3.861  1.00  0.00           O  
HETATM   40  H1  UNL     1      -1.959   5.677  -0.535  1.00  0.00           H  
HETATM   41  H2  UNL     1      -0.803   4.272  -0.670  1.00  0.00           H  
HETATM   42  H3  UNL     1      -2.584   3.990  -0.780  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.742   2.208  -0.114  1.00  0.00           H  
HETATM   44  H5  UNL     1      -4.573   0.071  -2.113  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.544  -0.092  -5.190  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.502  -2.463  -4.935  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.162  -3.353  -2.713  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.203  -2.435  -1.011  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.360   0.224  -0.937  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.326   0.785  -0.603  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.974   1.266  -1.257  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.621  -0.107  -3.030  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.039   0.824  -2.480  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.169  -1.649  -2.913  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.191   1.668  -0.187  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.795  -1.098   0.297  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.189   1.151   2.261  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.728   3.011   1.364  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.060   0.570   2.329  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.404   2.589   2.139  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.384  -3.778  -0.928  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.504  -2.695   0.099  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.771  -4.170   0.776  1.00  0.00           H  
HETATM   64  H25 UNL     1       1.229  -3.507   2.444  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.008  -2.277   2.832  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.389  -4.059   3.124  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.627  -0.205   3.464  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.649   1.839   4.778  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.741   5.187   3.450  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7   17   35
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   44
CONECT   10   11   12   12
CONECT   11   45
CONECT   12   13   46
CONECT   13   14   15   15
CONECT   14   47
CONECT   15   16
CONECT   16   17   30   48
CONECT   17   18   49
CONECT   18   19
CONECT   19   20   28   50
CONECT   20   21
CONECT   21   22   24   51
CONECT   22   23   52   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   59
CONECT   29   60
CONECT   30   31   32   35
CONECT   31   61   62   63
CONECT   32   33   34   34
CONECT   33   64   65   66
CONECT   36   37   67
CONECT   37   38   38   68
CONECT   38   39
CONECT   39   69
END

HMDB0029808
     RDKit          3D
Castavinol
 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.7857    4.6032   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    4.4394    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.2150    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    2.0577    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.8112    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.3729    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.3464   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.8778   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.5957   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.1713   -3.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -0.8860   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.0077   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -2.2969   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1369   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.7263   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.9351   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.5295   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.7001    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.1412    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -0.5783   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.4121   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.0354   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.1584   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.8653    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -0.2547    0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.3986    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.8258    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    1.0236    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.2183    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -2.5699    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -3.3431    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -3.5282    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -3.3165    2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -4.4939    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5791    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.7274    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.8832    3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    3.1098    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    4.2635    3.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    5.6772   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    4.2725   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    3.9903   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    2.2081   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    0.0707   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -0.0918   -5.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.4628   -4.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -3.3528   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.4351   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.2241   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.7846   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.2659   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.1072   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.8242   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -1.6492   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.6680   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.0979    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    1.1509    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.0109    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5705    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.5892    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -3.7776   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.6953    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -4.1701    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -3.5071    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -2.2773    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -4.0590    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.2048    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.8390    4.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    5.1869    3.4500 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  2  0
 38 39  1  0
 38  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-2-Naphthalenyl-3-pyridinecarboximidamide	HMDB
N-2-Naphthyl-nicotinamidine	HMDB
N-2-Naphthylnicotinamidine	HMDB

Chemical Formula

C₂₆H₃₀O₁₃

Average Molecular Weight

550.5086

Monoisotopic Molecular Weight

550.168641046

IUPAC Name

1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-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

1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-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]ethanone

CAS Registry Number

183607-09-2

SMILES

COC1=CC(=CC=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/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3

InChI Key

JRJMBDKZBKOKEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029808)
Cytoplasm (HMDB: HMDB0029808)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029808)

Source

Endogenous

Endogenous (HMDB: HMDB0029808)

Plant

Plant (HMDB: HMDB0029808)

Exogenous

Food

Food (HMDB: HMDB0029808)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.75 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.56	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.25 m³·mol⁻¹	ChemAxon
Polarizability	53.3 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]+	228.685	31661259
DarkChem	[M-H]-	218.876	31661259
DeepCCS	[M-2H]-	248.595	30932474
DeepCCS	[M+Na]+	224.02	30932474
AllCCS	[M+H]+	223.4	32859911
AllCCS	[M+H-H2O]+	221.8	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Castavinol	COC1=CC(=CC=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	5359.4	Standard polar	33892256
Castavinol	COC1=CC(=CC=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4262.2	Standard non polar	33892256
Castavinol	COC1=CC(=CC=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4648.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Castavinol,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=C1O[Si](C)(C)C	4465.5	Semi standard non polar	33892256
Castavinol,1TMS,isomer #2	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=C1O	4445.7	Semi standard non polar	33892256
Castavinol,1TMS,isomer #3	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=C1O	4422.4	Semi standard non polar	33892256
Castavinol,1TMS,isomer #4	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=C1O	4398.9	Semi standard non polar	33892256
Castavinol,1TMS,isomer #5	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=C1O	4407.0	Semi standard non polar	33892256
Castavinol,1TMS,isomer #6	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=C1O	4446.5	Semi standard non polar	33892256
Castavinol,1TMS,isomer #7	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=C1O	4474.3	Semi standard non polar	33892256
Castavinol,1TMS,isomer #8	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4438.3	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4369.2	Semi standard non polar	33892256
Castavinol,2TMS,isomer #10	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=C1O	4292.2	Semi standard non polar	33892256
Castavinol,2TMS,isomer #11	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=C1O	4264.1	Semi standard non polar	33892256
Castavinol,2TMS,isomer #12	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=C1O	4265.2	Semi standard non polar	33892256
Castavinol,2TMS,isomer #13	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4296.4	Semi standard non polar	33892256
Castavinol,2TMS,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=C1O	4334.8	Semi standard non polar	33892256
Castavinol,2TMS,isomer #15	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=C1O	4292.3	Semi standard non polar	33892256
Castavinol,2TMS,isomer #16	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=C1O	4267.9	Semi standard non polar	33892256
Castavinol,2TMS,isomer #17	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=C1O	4273.1	Semi standard non polar	33892256
Castavinol,2TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4300.6	Semi standard non polar	33892256
Castavinol,2TMS,isomer #19	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=C1O	4294.5	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4333.8	Semi standard non polar	33892256
Castavinol,2TMS,isomer #20	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=C1O	4251.9	Semi standard non polar	33892256
Castavinol,2TMS,isomer #21	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=C1O	4265.2	Semi standard non polar	33892256
Castavinol,2TMS,isomer #22	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4275.8	Semi standard non polar	33892256
Castavinol,2TMS,isomer #23	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=C1O	4300.5	Semi standard non polar	33892256
Castavinol,2TMS,isomer #24	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=C1O	4260.8	Semi standard non polar	33892256
Castavinol,2TMS,isomer #25	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4296.7	Semi standard non polar	33892256
Castavinol,2TMS,isomer #26	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=C1O	4339.5	Semi standard non polar	33892256
Castavinol,2TMS,isomer #27	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4292.0	Semi standard non polar	33892256
Castavinol,2TMS,isomer #28	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4320.6	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4324.1	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4324.5	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4292.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4302.9	Semi standard non polar	33892256
Castavinol,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4343.8	Semi standard non polar	33892256
Castavinol,2TMS,isomer #8	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=C1O	4325.4	Semi standard non polar	33892256
Castavinol,2TMS,isomer #9	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=C1O	4283.9	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4252.3	Semi standard non polar	33892256
Castavinol,3TMS,isomer #10	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=C1O[Si](C)(C)C	4177.0	Semi standard non polar	33892256
Castavinol,3TMS,isomer #11	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4214.5	Semi standard non polar	33892256
Castavinol,3TMS,isomer #12	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=C1O[Si](C)(C)C	4222.2	Semi standard non polar	33892256
Castavinol,3TMS,isomer #13	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=C1O[Si](C)(C)C	4180.9	Semi standard non polar	33892256
Castavinol,3TMS,isomer #14	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=C1O[Si](C)(C)C	4192.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4219.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #16	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=C1O[Si](C)(C)C	4200.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #17	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=C1O[Si](C)(C)C	4201.9	Semi standard non polar	33892256
Castavinol,3TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4235.5	Semi standard non polar	33892256
Castavinol,3TMS,isomer #19	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=C1O[Si](C)(C)C	4192.0	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4243.2	Semi standard non polar	33892256
Castavinol,3TMS,isomer #20	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4195.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #21	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4218.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #22	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=C1O	4180.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #23	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=C1O	4204.0	Semi standard non polar	33892256
Castavinol,3TMS,isomer #24	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=C1O	4163.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #25	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=C1O	4171.6	Semi standard non polar	33892256
Castavinol,3TMS,isomer #26	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4196.2	Semi standard non polar	33892256
Castavinol,3TMS,isomer #27	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=C1O	4162.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #28	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=C1O	4116.6	Semi standard non polar	33892256
Castavinol,3TMS,isomer #29	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=C1O	4132.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4257.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4158.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #31	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=C1O	4167.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #32	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=C1O	4174.9	Semi standard non polar	33892256
Castavinol,3TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4205.9	Semi standard non polar	33892256
Castavinol,3TMS,isomer #34	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=C1O	4153.1	Semi standard non polar	33892256
Castavinol,3TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4165.6	Semi standard non polar	33892256
Castavinol,3TMS,isomer #36	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4191.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #37	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=C1O	4195.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #38	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=C1O	4177.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #39	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=C1O	4173.3	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4198.6	Semi standard non polar	33892256
Castavinol,3TMS,isomer #40	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4206.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #41	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=C1O	4131.1	Semi standard non polar	33892256
Castavinol,3TMS,isomer #42	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=C1O	4129.1	Semi standard non polar	33892256
Castavinol,3TMS,isomer #43	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4168.1	Semi standard non polar	33892256
Castavinol,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[Si](C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4160.2	Semi standard non polar	33892256
Castavinol,3TMS,isomer #45	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4182.5	Semi standard non polar	33892256
Castavinol,3TMS,isomer #46	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4192.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #47	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=C1O	4139.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #48	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=C1O	4168.3	Semi standard non polar	33892256
Castavinol,3TMS,isomer #49	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4156.0	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4219.0	Semi standard non polar	33892256
Castavinol,3TMS,isomer #50	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=C1O	4122.4	Semi standard non polar	33892256
Castavinol,3TMS,isomer #51	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4112.9	Semi standard non polar	33892256
Castavinol,3TMS,isomer #52	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4180.5	Semi standard non polar	33892256
Castavinol,3TMS,isomer #53	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=C1O	4148.1	Semi standard non polar	33892256
Castavinol,3TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4192.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #55	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4150.7	Semi standard non polar	33892256
Castavinol,3TMS,isomer #56	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4182.3	Semi standard non polar	33892256
Castavinol,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4244.8	Semi standard non polar	33892256
Castavinol,3TMS,isomer #7	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=C1O[Si](C)(C)C	4204.0	Semi standard non polar	33892256
Castavinol,3TMS,isomer #8	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=C1O[Si](C)(C)C	4218.5	Semi standard non polar	33892256
Castavinol,3TMS,isomer #9	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=C1O[Si](C)(C)C	4162.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4135.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #10	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=C1O[Si](C)(C)C	4123.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #11	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=C1O[Si](C)(C)C	4126.4	Semi standard non polar	33892256
Castavinol,4TMS,isomer #12	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4158.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #13	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=C1O[Si](C)(C)C	4114.0	Semi standard non polar	33892256
Castavinol,4TMS,isomer #14	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4099.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4140.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #16	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=C1O[Si](C)(C)C	4117.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #17	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=C1O[Si](C)(C)C	4058.6	Semi standard non polar	33892256
Castavinol,4TMS,isomer #18	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=C1O[Si](C)(C)C	4081.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #19	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4104.3	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4142.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #20	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=C1O[Si](C)(C)C	4075.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #21	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=C1O[Si](C)(C)C	4081.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #22	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4113.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #23	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=C1O[Si](C)(C)C	4066.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #24	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4055.1	Semi standard non polar	33892256
Castavinol,4TMS,isomer #25	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4095.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #26	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=C1O[Si](C)(C)C	4121.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #27	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=C1O[Si](C)(C)C	4133.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #28	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4164.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #29	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=C1O[Si](C)(C)C	4109.3	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4091.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4112.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #31	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4137.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #32	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=C1O[Si](C)(C)C	4122.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4129.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #34	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4142.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4125.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #36	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=C1O	4061.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #37	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=C1O	4022.0	Semi standard non polar	33892256
Castavinol,4TMS,isomer #38	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=C1O	4034.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #39	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4052.8	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C	4107.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #40	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=C1O	4067.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #41	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=C1O	4079.6	Semi standard non polar	33892256
Castavinol,4TMS,isomer #42	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4107.3	Semi standard non polar	33892256
Castavinol,4TMS,isomer #43	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=C1O	4059.1	Semi standard non polar	33892256
Castavinol,4TMS,isomer #44	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4051.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #45	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4084.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #46	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=C1O	4022.1	Semi standard non polar	33892256
Castavinol,4TMS,isomer #47	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=C1O	4032.3	Semi standard non polar	33892256
Castavinol,4TMS,isomer #48	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4067.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #49	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=C1O	4012.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4123.6	Semi standard non polar	33892256
Castavinol,4TMS,isomer #50	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4009.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #51	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4038.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #52	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=C1O	4098.5	Semi standard non polar	33892256
Castavinol,4TMS,isomer #53	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4102.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4118.9	Semi standard non polar	33892256
Castavinol,4TMS,isomer #55	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4098.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #56	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=C1O	4031.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #57	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=C1O	4038.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #58	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4062.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #59	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=C1O	4075.1	Semi standard non polar	33892256
Castavinol,4TMS,isomer #6	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=C1O[Si](C)(C)C	4163.3	Semi standard non polar	33892256
Castavinol,4TMS,isomer #60	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4066.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #61	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4081.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #62	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=C1O	4026.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #63	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4025.0	Semi standard non polar	33892256
Castavinol,4TMS,isomer #64	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4037.8	Semi standard non polar	33892256
Castavinol,4TMS,isomer #65	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4116.7	Semi standard non polar	33892256
Castavinol,4TMS,isomer #66	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=C1O	4027.3	Semi standard non polar	33892256
Castavinol,4TMS,isomer #67	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4003.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #68	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4066.3	Semi standard non polar	33892256
Castavinol,4TMS,isomer #69	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4021.0	Semi standard non polar	33892256
Castavinol,4TMS,isomer #7	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=C1O[Si](C)(C)C	4107.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #70	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4041.9	Semi standard non polar	33892256
Castavinol,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)C2O[Si](C)(C)C)C(C)(C(C)=O)O3)=CC=C1O[Si](C)(C)C	4126.2	Semi standard non polar	33892256
Castavinol,4TMS,isomer #9	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC=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	4148.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4699.4	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #2	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=C1O	4666.5	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #3	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=C1O	4664.7	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #4	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=C1O	4642.7	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #5	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=C1O	4638.2	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #6	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=C1O	4674.1	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #7	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=C1O	4703.2	Semi standard non polar	33892256
Castavinol,1TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4664.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4842.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #10	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=C1O	4734.8	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #11	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=C1O	4715.2	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #12	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=C1O	4704.6	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4735.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #14	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=C1O	4794.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #15	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=C1O	4752.6	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #16	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=C1O	4718.0	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #17	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=C1O	4718.1	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #18	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4750.3	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #19	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=C1O	4750.4	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4808.5	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #20	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=C1O	4714.1	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #21	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=C1O	4709.4	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #22	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4712.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #23	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=C1O	4746.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #24	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=C1O	4710.5	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #25	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4718.6	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #26	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=C1O	4801.4	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #27	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4757.4	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #28	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4785.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4781.6	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4790.2	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4748.1	Semi standard non polar	33892256
Castavinol,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=C1O[Si](C)(C)C(C)(C)C	4746.7	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4803.9	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #8	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=C1O	4776.9	Semi standard non polar	33892256
Castavinol,2TBDMS,isomer #9	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=C1O	4734.6	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #1	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=C1O[Si](C)(C)C(C)(C)C	4918.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #10	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=C1O[Si](C)(C)C(C)(C)C	4821.2	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4853.9	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #12	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=C1O[Si](C)(C)C(C)(C)C	4859.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #13	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=C1O[Si](C)(C)C(C)(C)C	4828.6	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #14	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=C1O[Si](C)(C)C(C)(C)C	4828.0	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4834.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #16	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=C1O[Si](C)(C)C(C)(C)C	4832.2	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #17	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=C1O[Si](C)(C)C(C)(C)C	4830.2	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #18	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4854.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #19	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=C1O[Si](C)(C)C(C)(C)C	4827.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #2	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=C1O[Si](C)(C)C(C)(C)C	4896.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #20	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4804.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #21	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4818.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #22	COC1=CC(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=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=C1O	4835.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #23	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[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC=C1O	4850.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #24	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4819.9	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #25	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4816.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #26	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4824.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #27	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[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC=C1O	4797.1	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #28	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4770.4	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #29	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4760.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #3	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=C1O[Si](C)(C)C(C)(C)C	4918.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #30	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4768.1	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #31	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4792.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #32	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4794.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #33	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4794.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #34	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4782.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #35	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4764.4	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #36	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4764.6	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #37	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[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C(C)=O)O3)=CC=C1O	4859.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #38	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4824.1	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #39	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4814.4	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #4	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=C1O[Si](C)(C)C(C)(C)C	4869.1	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #40	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4843.2	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #41	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4771.9	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #42	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4761.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #43	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4785.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #44	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4782.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #45	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4768.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #46	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4763.0	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #47	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[Si](C)(C)C(C)(C)C)C2O)C(C)(C(C)=O)O3)=CC=C1O	4812.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #48	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4818.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #49	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4794.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #5	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=C1O[Si](C)(C)C(C)(C)C	4874.8	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #50	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4767.2	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #51	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4737.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #52	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4766.0	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #53	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[Si](C)(C)C(C)(C)C)C(C)(C(C)=O)O3)=CC=C1O	4813.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #54	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4799.3	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #55	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4745.5	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #56	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4832.9	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4902.7	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #7	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=C1O[Si](C)(C)C(C)(C)C	4845.6	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #8	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=C1O[Si](C)(C)C(C)(C)C	4864.6	Semi standard non polar	33892256
Castavinol,3TBDMS,isomer #9	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=C1O[Si](C)(C)C(C)(C)C	4816.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200340000-3092a92ce631fd4387bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9301013000-51cebb0b71b6342f6e2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS ("Castavinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castavinol GC-MS (TMS_2_15) - 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 - Castavinol 10V, Positive-QTOF	splash10-0f80-0209070000-870b41991a5f262c9093	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 20V, Positive-QTOF	splash10-000i-0109000000-88b4ea12605f58dbc188	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 40V, Positive-QTOF	splash10-00b9-3809000000-874d609959389f37dd43	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 10V, Negative-QTOF	splash10-000b-1204190000-a12eaa4c28e210da98dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 20V, Negative-QTOF	splash10-000i-0309020000-43b862e81b8f4d530e06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 40V, Negative-QTOF	splash10-00tu-6429000000-d001032e77ba813265e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 10V, Positive-QTOF	splash10-000i-0009040000-cf79240eeb96b6c251b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 20V, Positive-QTOF	splash10-0uel-0003490000-b01edb41783603f68737	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 40V, Positive-QTOF	splash10-000m-5238940000-18397407fff1b8075f7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 10V, Negative-QTOF	splash10-0002-0000090000-0e72237562f5efe8e83d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 20V, Negative-QTOF	splash10-059m-2209340000-e24bee0a0e0ba008ddae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castavinol 40V, Negative-QTOF	splash10-05tr-2009010000-df8c9c464910a1ccdd97	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

FDB001019

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Castavinol

METLIN ID

Not Available

PubChem Compound

131750912

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Castavinol (HMDB0029808)

MOL for HMDB0029808 (Castavinol)

3D MOL for HMDB0029808 (Castavinol)

3D SDF for HMDB0029808 (Castavinol)

3D-SDF for HMDB0029808 (Castavinol)

PDB for HMDB0029808 (Castavinol)

3D PDB for HMDB0029808 (Castavinol)

SMILES for HMDB0029808 (Castavinol)

INCHI for HMDB0029808 (Castavinol)

Structure for HMDB0029808 (Castavinol)

3D Structure for HMDB0029808 (Castavinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra