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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

HMDB0029814

Secondary Accession Numbers

HMDB29814

Metabolite Identification

Common Name

5'-Methoxycastavinol

Description

5'-Methoxycastavinol 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. 5'-Methoxycastavinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5'-methoxycastavinol has been detected, but not quantified in, alcoholic beverages. This could make 5'-methoxycastavinol a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241220242D          

 41 45  0  0  0  0            999 V2000
   -2.8515   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    0.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4271   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2824    1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -3.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -4.3894    0.0000 C   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
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  8 13  1  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
 40 41  1  0  0  0  0
M  END

HMDB0029814
     RDKit          3D
5'-Methoxycastavinol
 73 77  0  0  0  0  0  0  0  0999 V2000
   -1.4147   -2.3490   -4.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9722   -3.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -2.5241   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -1.3111   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.8490   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.4233   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.0825   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.1598   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.8621   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.9178   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.6326   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    4.2830   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    3.5967    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.9687    2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    2.5509    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.7338    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.3008    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8470   -3.2839   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0451   -1.2444    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.3313    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.4115    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.3190    3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    2.0597    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    3.4723    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.0654    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    2.9531    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    1.3393    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.1894    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.6097    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.8175   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -3.5620    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -3.0772    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6368   -4.4733   -1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4969   -1.8288   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7450    3.5530    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0836   -2.6315    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.6241    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.7411    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    3.8702    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.4861   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    4.1658    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    3.8864    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    2.4714    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9131   -1.2156    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -3.8317    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -2.1150    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2054   -5.0812   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 15  8  1  0
  1 42  1  0
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 33 66  1  0
 33 67  1  0
 33 68  1  0
 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  1  0
M  END


  Mrv0541 02241220242D          

 41 45  0  0  0  0            999 V2000
   -2.8515   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1393   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5679   -1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0188    4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1947    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -3.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -4.3894    0.0000 C   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
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029814

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=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/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3

> <INCHI_KEY>
DHJQGIFMZKHMDS-UHFFFAOYSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.14181672190811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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>
1.26

> <JCHEM_LOGP>
0.40669563199999936

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.427305761071446

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.814338126451757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703822036

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
135.71149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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

$$$$

HMDB0029814
     RDKit          3D
5'-Methoxycastavinol
 73 77  0  0  0  0  0  0  0  0999 V2000
   -1.4147   -2.3490   -4.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9722   -3.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -2.5241   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -1.3111   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.8490   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.4233   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.0825   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.1598   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.8621   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.9178   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.6326   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    4.2830   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    3.5967    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.9687    2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    2.5509    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.7338    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.3008    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    0.1413    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.8680    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.7820   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.3355   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.8959   -2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -3.2839   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -1.7723   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -1.3179   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -1.2444    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.3313    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.4115    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.3190    3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    2.0597    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    3.4723    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.0654    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    2.9531    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    1.3393    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.1894    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.6097    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.8175   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -3.5620    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -3.0772    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -3.2802   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -4.4733   -1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -1.6940   -5.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.8288   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -3.1608   -5.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.7230   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    2.5819   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    5.4274   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    5.1223   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.5530    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    1.8337    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.4058    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -1.4790    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2185   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -1.5026   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -1.4766   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -3.5571   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -2.8917   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.5149   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.6382    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.6315    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.6241    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.7411    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    3.8702    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.4861   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    4.1658    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    3.8864    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    2.4714    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    3.1990    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.2156    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -3.8317    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -2.1150    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -2.8592    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -5.0812   -1.4029 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
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  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  -1.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.323  -2.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.993  -3.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -2.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.664  -1.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.993  -0.499   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.332  -3.574   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.003  -2.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.003  -1.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -0.499   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.660  -3.574   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.993   1.040   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -3.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.664  -5.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.996  -5.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.996  -3.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.664  -2.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.777   1.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.106  -0.740   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.777   3.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.260   1.964   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.325  -2.804   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.333  -5.884   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.260   3.504   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.595   2.734   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.342   4.944   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.865   6.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.642   6.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.679   5.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.201   4.118   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.308   3.805   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.902   7.554   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.401   7.234   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.783   2.339   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.230   2.976   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.180   5.904   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.119   8.194   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.660  -3.571   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.664  -7.424   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.329  -8.194   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   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   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0029814
HETATM    1  C1  UNL     1      -1.415  -2.349  -4.671  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.148  -2.972  -3.666  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.358  -2.524  -2.394  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.811  -1.311  -1.972  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.016  -0.849  -0.689  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.433   0.423  -0.281  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.752   1.083  -1.303  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.073   2.160  -0.931  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.755   2.862  -1.902  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.569   3.918  -1.599  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.264   4.633  -2.593  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.706   4.283  -0.279  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.033   3.597   0.735  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.176   3.969   2.049  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.231   2.551   0.395  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.542   1.734   1.393  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.454   0.301   0.874  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.839   0.141   0.456  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.575  -0.868   0.999  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.823  -1.782  -0.059  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.895  -1.335  -0.828  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.815  -1.896  -2.208  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.847  -3.284  -2.245  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.136  -1.772  -0.085  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.298  -1.318  -0.708  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.045  -1.244   1.301  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.124  -2.331   2.186  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.860  -0.411   1.631  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.760  -0.319   3.026  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.985   2.060   1.167  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.115   3.472   0.588  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.756   2.065   2.443  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.353   2.953   3.563  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.728   1.339   2.580  1.00  0.00           O  
HETATM   35  O12 UNL     1      -2.487   1.189   0.242  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.774  -1.610   0.172  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.323  -2.817  -0.236  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.081  -3.562   0.649  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.290  -3.077   1.976  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.120  -3.280  -1.516  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.637  -4.473  -1.989  1.00  0.00           O  
HETATM   42  H1  UNL     1      -2.044  -1.694  -5.314  1.00  0.00           H  
HETATM   43  H2  UNL     1      -0.497  -1.829  -4.313  1.00  0.00           H  
HETATM   44  H3  UNL     1      -1.052  -3.161  -5.361  1.00  0.00           H  
HETATM   45  H4  UNL     1      -1.217  -0.723  -2.657  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.654   2.582  -2.954  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.772   5.427  -2.987  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.352   5.122  -0.024  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.745   3.553   2.833  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.200   1.834   2.413  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.788  -0.406   1.635  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.041  -1.479   1.749  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.899  -0.218  -0.907  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.871  -1.503  -2.690  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.663  -1.477  -2.806  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.700  -3.557  -2.664  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.095  -2.892  -0.082  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.043  -1.515  -0.064  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.975  -0.638   1.502  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.084  -2.632   2.236  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.051   0.624   1.272  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.913  -0.741   3.321  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.140   3.870   0.738  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.955   3.486  -0.509  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.412   4.166   1.089  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.865   3.886   3.170  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.622   2.471   4.237  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.275   3.199   4.134  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.913  -1.216   1.168  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.789  -3.832   2.597  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.846  -2.115   1.979  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.284  -2.859   2.389  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.205  -5.081  -1.403  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   36   36
CONECT    6    7   17   35
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   46
CONECT   10   11   12   12
CONECT   11   47
CONECT   12   13   48
CONECT   13   14   15   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   30   50
CONECT   17   18   51
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   62
CONECT   30   31   32   35
CONECT   31   63   64   65
CONECT   32   33   34   34
CONECT   33   66   67   68
CONECT   36   37   69
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   70   71   72
CONECT   40   41
CONECT   41   73
END

HMDB0029814
     RDKit          3D
5'-Methoxycastavinol
 73 77  0  0  0  0  0  0  0  0999 V2000
   -1.4147   -2.3490   -4.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9722   -3.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -2.5241   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -1.3111   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.8490   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.4233   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.0825   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.1598   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.8621   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.9178   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.6326   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    4.2830   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    3.5967    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.9687    2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    2.5509    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.7338    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.3008    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    0.1413    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.8680    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.7820   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.3355   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.8959   -2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -3.2839   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -1.7723   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -1.3179   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -1.2444    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.3313    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.4115    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.3190    3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    2.0597    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    3.4723    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.0654    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    2.9531    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    1.3393    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.1894    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.6097    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.8175   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -3.5620    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -3.0772    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -3.2802   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -4.4733   -1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -1.6940   -5.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.8288   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -3.1608   -5.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.7230   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    2.5819   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    5.4274   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    5.1223   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.5530    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    1.8337    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.4058    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -1.4790    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2185   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -1.5026   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -1.4766   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -3.5571   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -2.8917   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.5149   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.6382    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.6315    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.6241    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.7411    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    3.8702    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.4861   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    4.1658    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    3.8864    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    2.4714    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    3.1990    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.2156    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -3.8317    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -2.1150    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -2.8592    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -5.0812   -1.4029 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
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 17  6  1  0
 28 19  1  0
 35  6  1  0
 15  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₄

Average Molecular Weight

580.5346

Monoisotopic Molecular Weight

580.179205732

IUPAC Name

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

183607-16-1

SMILES

COC1=CC(=CC(OC)=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/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3

InChI Key

DHJQGIFMZKHMDS-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Ketal
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
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: HMDB0029814)
Cytoplasm (HMDB: HMDB0029814)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029814)

Source

Endogenous

Endogenous (HMDB: HMDB0029814)

Plant

Plant (HMDB: HMDB0029814)

Exogenous

Food

Food (HMDB: HMDB0029814)

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	1.78 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.41	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.71 m³·mol⁻¹	ChemAxon
Polarizability	56.14 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]+	235.252	31661259
DarkChem	[M-H]-	224.973	31661259
DeepCCS	[M-2H]-	254.589	30932474
DeepCCS	[M+Na]+	229.966	30932474
AllCCS	[M+H]+	228.3	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	230.0	32859911
AllCCS	[M-H]-	229.4	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	233.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Methoxycastavinol	COC1=CC(=CC(OC)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	5521.2	Standard polar	33892256
5'-Methoxycastavinol	COC1=CC(=CC(OC)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4363.8	Standard non polar	33892256
5'-Methoxycastavinol	COC1=CC(=CC(OC)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O	4786.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4534.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4547.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4530.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4504.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4517.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4548.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4585.7	Semi standard non polar	33892256
5'-Methoxycastavinol,1TMS,isomer #8	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4560.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4431.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4406.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4374.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4382.1	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #13	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4410.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4445.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4400.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4381.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4382.1	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4418.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4401.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4388.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4354.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4381.7	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #22	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4394.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4415.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4369.4	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #25	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4414.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4446.0	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #27	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4402.4	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #28	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4439.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4392.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4399.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4360.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4383.0	Semi standard non polar	33892256
5'-Methoxycastavinol,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4414.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4433.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4389.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4314.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4255.6	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #11	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4290.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4312.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4263.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4286.6	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4310.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4290.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4296.8	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #18	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4329.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4286.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4317.3	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #20	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4285.8	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #21	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4313.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4293.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4326.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4285.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4298.8	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #26	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4317.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4276.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4232.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4251.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4334.8	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4269.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4292.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4304.7	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4328.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4280.6	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4283.8	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #36	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4310.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4309.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4298.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4297.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4272.7	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #40	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4329.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4246.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4248.1	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #43	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4284.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4289.6	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #45	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4301.2	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #46	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4312.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4253.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4293.0	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #49	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4274.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4299.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4239.9	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #51	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4222.9	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #52	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4302.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4264.7	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4319.7	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #55	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4268.4	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #56	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4296.7	Semi standard non polar	33892256
5'-Methoxycastavinol,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4331.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4265.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4287.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4227.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4204.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4210.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4215.8	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #12	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4250.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4205.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #14	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4190.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #15	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4229.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4192.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4143.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4160.3	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #19	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4186.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4213.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4159.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4164.2	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #22	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4203.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4152.9	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #24	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4147.4	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #25	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4182.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4224.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4237.9	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #28	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4259.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4216.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4169.8	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #30	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4208.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #31	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4238.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4235.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #33	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4231.5	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #34	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4241.3	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #35	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4231.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4175.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4135.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4146.5	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #39	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4159.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4184.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4189.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4204.4	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #42	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4221.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4180.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #44	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4168.3	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #45	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4198.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4140.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4148.2	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #48	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4176.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4128.6	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4203.5	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #50	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4123.6	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #51	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4147.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4227.3	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #53	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4222.8	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #54	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4243.6	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #55	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4219.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4143.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4153.1	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #58	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4172.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4196.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4241.7	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #60	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4182.0	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #61	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4196.2	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4142.9	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #63	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4137.9	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #64	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4150.1	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #65	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4234.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4140.7	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #67	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4119.4	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #68	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4183.4	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #69	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4135.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4191.3	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #70	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4150.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C	4207.9	Semi standard non polar	33892256
5'-Methoxycastavinol,4TMS,isomer #9	C=C(O[Si](C)(C)C)C1(C)OC2(C3=CC(OC)=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	4232.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4777.7	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4773.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4767.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4740.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4740.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4773.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4808.7	Semi standard non polar	33892256
5'-Methoxycastavinol,1TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4784.3	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4926.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4854.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4833.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4825.1	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4863.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4910.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4863.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4828.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4825.4	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #18	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4874.4	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4863.8	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4884.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4821.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4821.2	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #22	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4832.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4862.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4820.0	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #25	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4840.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4919.5	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #27	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4877.7	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #28	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O)C(OC)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4913.9	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4864.6	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4874.0	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4832.5	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O[Si](C)(C)C(C)(C)C	4834.0	Semi standard non polar	33892256
5'-Methoxycastavinol,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC3=CC(O)=CC(O)=C3C1C2OC1OC(CO)C(O)C(O)C1O	4892.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4897.1	Semi standard non polar	33892256
5'-Methoxycastavinol,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(OC)=C1O	4850.4	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'-Methoxycastavinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200250000-99225758b4bb9ac40416	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9200025000-aee6191834d949694e38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS ("5'-Methoxycastavinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxycastavinol 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 - 5'-Methoxycastavinol 10V, Positive-QTOF	splash10-0159-0200970000-949b6407206e28b20119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 20V, Positive-QTOF	splash10-014i-0204910000-ad4c51bbbc7dae3e6cc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 40V, Positive-QTOF	splash10-0pb9-3904400000-f98603861e9286f4b845	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 10V, Negative-QTOF	splash10-004i-1201590000-dabd8c23ab020ea88d6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 20V, Negative-QTOF	splash10-02vi-1506950000-b5aa0e71a0f3e8b73ce8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 40V, Negative-QTOF	splash10-0gdl-9636700000-04c675740e374725750a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 10V, Positive-QTOF	splash10-014i-0000950000-48d00e377d3e259977b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 20V, Positive-QTOF	splash10-0ho0-0000290000-21336dd99ebbbede6eb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 40V, Positive-QTOF	splash10-02ta-4307970000-e640a782476f689a2190	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 10V, Negative-QTOF	splash10-004i-0000090000-3b9ea5a16d6d6267d42a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 20V, Negative-QTOF	splash10-0lmi-2103790000-0c9849ca1f584a0bc962	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxycastavinol 40V, Negative-QTOF	splash10-0lfs-5108940000-c25da1d8edd1bc1aa5a8	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

FDB001025

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

131750913

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 5'-Methoxycastavinol (HMDB0029814)

MOL for HMDB0029814 (5'-Methoxycastavinol)

3D MOL for HMDB0029814 (5'-Methoxycastavinol)

3D SDF for HMDB0029814 (5'-Methoxycastavinol)

3D-SDF for HMDB0029814 (5'-Methoxycastavinol)

PDB for HMDB0029814 (5'-Methoxycastavinol)

3D PDB for HMDB0029814 (5'-Methoxycastavinol)

SMILES for HMDB0029814 (5'-Methoxycastavinol)

INCHI for HMDB0029814 (5'-Methoxycastavinol)

Structure for HMDB0029814 (5'-Methoxycastavinol)

3D Structure for HMDB0029814 (5'-Methoxycastavinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra