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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:38 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030238

Secondary Accession Numbers

HMDB30238

Metabolite Identification

Common Name

ax-4''-Hydroxy-3-'-methoxymaysin

Description

ax-4''-Hydroxy-3-'-methoxymaysin belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on ax-4''-Hydroxy-3-'-methoxymaysin.

Structure

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


  Mrv0541 05061305062D          

 42 46  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
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 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0030238
     RDKit          3D
ax-4''-Hydroxy-3-'-methoxymaysin
 74 78  0  0  0  0  0  0  0  0999 V2000
    9.6152    0.6120   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0684   -0.3704    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 74  1  0
M  END


  Mrv0541 05061305062D          

 42 46  0  0  0  0            999 V2000
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    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  2  0  0  0  0
 31 14  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  3  1  0  0  0  0
 38 16  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030238

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3

> <INCHI_KEY>
KLULJHGQHYLYGV-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.86808784149472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.11468125066666707

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.721419744602093

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197439536756024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6088373177443716

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
141.82129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030238
     RDKit          3D
ax-4''-Hydroxy-3-'-methoxymaysin
 74 78  0  0  0  0  0  0  0  0999 V2000
    9.6152    0.6120   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704    0.1933   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025   -0.1465   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.0971   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4385   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.4003   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.0777    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0594    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.2424    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.3738    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.3704    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.0546    2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.6976    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.7120    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.1018    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.2824    3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.9852    4.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -1.4359    3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -2.6755    3.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.4665    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -2.7233    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -0.5160    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -0.7748    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.1719   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -0.3856   -0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    0.5466   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.0113    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.6707   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    1.4665   -3.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.0406   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    3.1185   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.9421   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.5412   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.0108   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.3558   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.0030   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -0.6883   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.6920   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.8392   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -0.9019   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752   -0.5527   -3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -0.6071   -3.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6249    1.0276    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    1.4179    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -0.1859    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    0.2207    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.1717    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.1933    3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.8473    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.5396    4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.2098    5.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.8847    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.8902    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -1.3262    4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -3.3952    3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.1392    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.6868    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.5328    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    0.9324    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    0.0177   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.8376    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494    1.3659    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    0.1061    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    2.5780   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    1.4605   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.3771   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    3.1992   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.2766   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.8273   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.5774   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.2522   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.1201   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.2257   -4.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -0.3335   -3.5840 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 13 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 22 14  1  0
 32 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 39 72  1  0
 40 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   38                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6   11   16                                                       
CONECT    7   13   15                                                       
CONECT    8   14   17                                                       
CONECT    9    1   21   39                                                  
CONECT   10    2   20   40                                                  
CONECT   11    4    6   15                                                  
CONECT   12    5   16   29                                                  
CONECT   13    7   18   30                                                  
CONECT   14    8   19   31                                                  
CONECT   15    7   11   41                                                  
CONECT   16    6   12   38                                                  
CONECT   17    8   18   41                                                  
CONECT   18   13   17   22                                                  
CONECT   19   14   22   26                                                  
CONECT   20   10   23   32                                                  
CONECT   21    9   24   33                                                  
CONECT   22   18   19   34                                                  
CONECT   23   20   25   35                                                  
CONECT   24   21   27   36                                                  
CONECT   25   23   28   37                                                  
CONECT   26   19   27   39                                                  
CONECT   27   24   26   42                                                  
CONECT   28   25   40   42                                                  
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38    3   16                                                       
CONECT   39    9   26                                                       
CONECT   40   10   28                                                       
CONECT   41   15   17                                                       
CONECT   42   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0030238
HETATM    1  C1  UNL     1       9.615   0.612  -0.026  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.470   0.193  -1.362  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.203  -0.146  -1.809  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.072  -0.097  -1.007  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.818  -0.439  -1.469  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.623  -0.400  -0.628  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.647  -0.078   0.691  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.470  -0.059   1.446  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.543   0.242   2.651  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.256  -0.374   0.848  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.068  -0.370   1.533  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.034  -0.055   2.857  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.154  -0.698   0.871  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.338  -0.712   1.710  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.082  -0.102   2.958  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.139  -0.282   3.833  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.907   0.985   4.103  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.037  -1.436   3.547  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.469  -2.676   3.918  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.575  -1.467   2.160  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.491  -2.723   1.610  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.696  -0.516   1.266  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.091  -0.775   0.015  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.946   0.172  -0.552  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.125  -0.386  -0.978  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.108   0.547  -1.170  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.617   1.011   0.185  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.722   1.671  -2.066  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.235   1.467  -3.366  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.290   2.041  -2.084  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.045   3.118  -1.229  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.338   0.942  -1.695  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.123   1.541  -1.313  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.087  -1.011  -0.448  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.182  -1.356  -1.208  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.141  -1.003  -1.114  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.327  -0.688  -0.492  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.469  -0.692  -1.166  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.729  -0.839  -2.785  1.00  0.00           C  
HETATM   40  C27 UNL     1       6.848  -0.902  -3.623  1.00  0.00           C  
HETATM   41  C28 UNL     1       8.075  -0.553  -3.120  1.00  0.00           C  
HETATM   42  O14 UNL     1       9.213  -0.607  -3.945  1.00  0.00           O  
HETATM   43  H1  UNL     1      10.625   1.028   0.173  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.848   1.418   0.132  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.360  -0.186   0.694  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.209   0.221   0.000  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.570   0.172   1.189  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.597   0.193   3.569  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.324  -1.847   2.080  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.640  -0.540   4.820  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.991   1.210   5.209  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.390   1.885   3.689  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.950   0.890   3.760  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.909  -1.326   4.264  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.126  -3.395   3.836  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.627  -1.139   2.135  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.838  -2.687   0.691  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.111   0.533   1.505  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.133   0.932   0.245  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.982   0.018  -1.643  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.026   1.838   0.599  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.649   1.366   0.029  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.616   0.106   0.829  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.291   2.578  -1.700  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.221   1.461  -3.252  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.050   2.377  -3.131  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.077   3.199  -1.094  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.144   0.277  -2.558  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.634   1.827  -2.122  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.087  -1.577  -2.168  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.197  -1.252  -2.173  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.759  -1.120  -3.198  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.700  -1.226  -4.643  1.00  0.00           H  
HETATM   74  H32 UNL     1      10.126  -0.334  -3.584  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   38
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   12   48
CONECT   13   14   34   34
CONECT   14   15   22   49
CONECT   15   16
CONECT   16   17   18   50
CONECT   17   51   52   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   58
CONECT   23   24
CONECT   24   25   32   59
CONECT   25   26
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   36
CONECT   35   70
CONECT   36   37   37   71
CONECT   37   38
CONECT   39   40   72
CONECT   40   41   41   73
CONECT   41   42
CONECT   42   74
END

HMDB0030238
     RDKit          3D
ax-4''-Hydroxy-3-'-methoxymaysin
 74 78  0  0  0  0  0  0  0  0999 V2000
    9.6152    0.6120   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704    0.1933   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025   -0.1465   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.0971   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4385   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.4003   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.0777    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0594    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.2424    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.3738    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.3704    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.0546    2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.6976    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.7120    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.1018    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.2824    3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.9852    4.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -1.4359    3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -2.6755    3.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.4665    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -2.7233    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -0.5160    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -0.7748    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.1719   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -0.3856   -0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    0.5466   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.0113    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.6707   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    1.4665   -3.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.0406   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    3.1185   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.9421   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.5412   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.0108   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.3558   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.0030   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -0.6883   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.6920   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.8392   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -0.9019   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752   -0.5527   -3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -0.6071   -3.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6249    1.0276    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    1.4179    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -0.1859    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    0.2207    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.1717    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.1933    3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.8473    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.5396    4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.2098    5.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.8847    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.8902    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -1.3262    4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -3.3952    3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.1392    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.6868    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.5328    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    0.9324    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    0.0177   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.8376    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494    1.3659    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    0.1061    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    2.5780   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    1.4605   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.3771   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    3.1992   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.2766   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.8273   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.5774   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.2522   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.1201   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.2257   -4.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -0.3335   -3.5840 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 13 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 22 14  1  0
 32 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 39 72  1  0
 40 73  1  0
 42 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate	HMDB
3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate	HMDB

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

169132-06-3

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O

InChI Identifier

InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3

InChI Key

KLULJHGQHYLYGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Dialkyl ether
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030238)
Cytoplasm (HMDB: HMDB0030238)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030238)

Source

Endogenous

Endogenous (HMDB: HMDB0030238)

Plant

Plant (HMDB: HMDB0030238)
Poaceae (HMDB: HMDB0030238)

Exogenous

Food

Food (HMDB: HMDB0030238)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0030238)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	883.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.82 m³·mol⁻¹	ChemAxon
Polarizability	58.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.236	30932474
DeepCCS	[M-H]-	219.082	30932474
DeepCCS	[M-2H]-	252.323	30932474
DeepCCS	[M+Na]+	227.074	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.0	32859911
AllCCS	[M+NH4]+	236.8	32859911
AllCCS	[M+Na]+	237.2	32859911
AllCCS	[M-H]-	234.3	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.02 minutes	32390414
Predicted by Siyang on May 30, 2022	11.489 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2494.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	378.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	469.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	188.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	761.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	442.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1499.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	307.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	104.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ax-4''-Hydroxy-3-'-methoxymaysin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O	6259.1	Standard polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O	4819.0	Standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O	5434.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5301.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5287.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5296.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5290.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5301.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5287.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5287.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5256.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5159.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5139.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5168.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5119.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5148.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5120.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5200.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5170.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5136.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5157.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5111.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5191.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5163.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5130.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5155.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5142.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5182.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5169.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5086.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5170.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5119.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5183.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5199.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5163.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5187.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5174.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5157.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5150.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4988.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5061.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5046.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5056.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5003.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5047.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5028.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5063.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5076.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5072.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5060.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4972.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5004.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5047.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4969.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4956.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5005.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4932.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4963.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5013.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5015.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4952.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5018.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4991.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5002.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4944.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4982.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5001.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5012.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5000.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	4936.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	4942.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4864.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4942.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4911.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5030.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4983.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5022.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5001.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5023.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5006.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	4927.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4857.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4899.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4992.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4986.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5005.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4990.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4922.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4931.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5035.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4915.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5030.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5085.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5076.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5020.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4845.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4821.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4831.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4898.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4800.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4803.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4852.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4921.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4863.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4894.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4908.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4849.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4882.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4906.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4919.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4876.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4829.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4875.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4865.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4887.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4901.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4859.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4756.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4810.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4861.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4895.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4888.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4901.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4876.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4805.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4813.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4744.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4752.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4797.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4734.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4737.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4785.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4795.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4765.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4856.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4782.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4810.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4799.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4852.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4818.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4796.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4788.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4804.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4781.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4833.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	4791.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4715.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4744.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4735.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4831.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4740.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4713.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4829.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4847.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4813.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4828.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	4725.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4730.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4702.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4816.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4742.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4758.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4790.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4832.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5485.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5472.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5530.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5515.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5541.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5522.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5517.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5469.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5542.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5543.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5572.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5533.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5527.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5517.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5572.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5567.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5527.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5523.4	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5505.5	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5579.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5553.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5516.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5515.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5543.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5566.6	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5561.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5497.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5545.1	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5493.0	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5558.8	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5599.2	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5552.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5555.3	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5568.9	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5559.7	Semi standard non polar	33892256
ax-4''-Hydroxy-3-'-methoxymaysin,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5554.4	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 - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-4005290000-deec1955ba427951d789	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-5201469000-373fd8b629a065e6c217	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS ("ax-4''-Hydroxy-3-'-methoxymaysin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 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 - ax-4''-Hydroxy-3-'-methoxymaysin 10V, Positive-QTOF	splash10-002e-0100980000-96a5d837ded66bc522b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 20V, Positive-QTOF	splash10-002b-0200900000-74208dfae398bccdb904	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 40V, Positive-QTOF	splash10-004j-2507900000-cd40c7991fda4695e700	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 10V, Negative-QTOF	splash10-0007-1111490000-f61c4e34ff0cdbe28bd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 20V, Negative-QTOF	splash10-0002-2414930000-a7d4375214f98fada466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 40V, Negative-QTOF	splash10-0002-7819500000-e95155fb111dcc2da251	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 10V, Negative-QTOF	splash10-0006-0000090000-197363a4265c49aa7097	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 20V, Negative-QTOF	splash10-0006-0000090000-c8e18aca88e208db63d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 40V, Negative-QTOF	splash10-000l-0922550000-712a9e6e56662558f0c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 10V, Positive-QTOF	splash10-0006-0000090000-6f7833ca44a45ce3ee8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 20V, Positive-QTOF	splash10-0006-0000090000-6f7833ca44a45ce3ee8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ax-4''-Hydroxy-3-'-methoxymaysin 40V, Positive-QTOF	splash10-0005-0400890000-b179a74d9911873af6a1	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

FDB002061

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

74977694

PDB ID

Not Available

ChEBI ID

176167

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818241

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 ax-4''-Hydroxy-3-'-methoxymaysin (HMDB0030238)

MOL for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

3D MOL for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

3D SDF for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

3D-SDF for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

PDB for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

3D PDB for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

SMILES for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

INCHI for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

Structure for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

3D Structure for HMDB0030238 (ax-4''-Hydroxy-3-'-methoxymaysin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra