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

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:22 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035463

Secondary Accession Numbers

HMDB35463

Metabolite Identification

Common Name

Myricetin 7-(6''-galloylglucoside)

Description

Myricetin 7-(6''-galloylglucoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Myricetin 7-(6''-galloylglucoside).

Structure

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


  Mrv0541 05061308292D          

 45 49  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  2  0  0  0  0
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 44 16  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0035463
     RDKit          3D
Myricetin 7-(6''-galloylglucoside)
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.8061   -1.7609    0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085   -0.8175    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 69  1  0
M  END


  Mrv0541 05061308292D          

 45 49  0  0  0  0            999 V2000
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26 24  2  0  0  0  0
 27  9  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 27  2  0  0  0  0
 42  7  1  0  0  0  0
 42 27  1  0  0  0  0
 43 10  1  0  0  0  0
 43 28  1  0  0  0  0
 44 16  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035463

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O17/c29-11-5-10(6-16-18(11)22(37)24(39)26(44-16)8-1-12(30)19(34)13(31)2-8)43-28-25(40)23(38)21(36)17(45-28)7-42-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,17,21,23,25,28-36,38-40H,7H2

> <INCHI_KEY>
MZDFJFBTVPXCAQ-UHFFFAOYSA-N

> <FORMULA>
C28H24O17

> <MOLECULAR_WEIGHT>
632.48

> <EXACT_MASS>
632.101349342

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02499463119151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.169269932666666

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.139451870224084

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.617586959573764

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043818678305663

> <JCHEM_POLAR_SURFACE_AREA>
293.59000000000003

> <JCHEM_REFRACTIVITY>
146.75220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035463
     RDKit          3D
Myricetin 7-(6''-galloylglucoside)
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.8061   -1.7609    0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085   -0.8175    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.3391    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.7055    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    0.1314    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.3815    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.3597    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    1.6095    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    2.0797    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    3.4200    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    3.9846    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    5.3275    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.1668    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    3.6424    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    4.8462    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    2.6949   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    3.1743   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.3624   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    0.3391   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -1.0163   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232   -2.0444   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -3.3932   -0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020   -1.8356   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -2.9089   -1.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -0.5317   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828   -0.2790   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    0.5212   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    1.0060   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.8073    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.2852    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.3242    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.7941    2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.5868    2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -2.1587    3.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.2783    2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.4619    3.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -1.0894   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556   -0.1590   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3231   -0.4018   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    0.6000   -4.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.6346   -3.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711   -1.9551   -4.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -2.5884   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451   -3.8483   -2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022   -2.3263   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    0.5518    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.8555    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.7320    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.2722    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    4.0700    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    5.8967    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    4.1352   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.2080   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -3.5624   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149   -2.8159   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.6794   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    1.5066   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.2333    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.3673    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.4375    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -2.2970    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -3.0654    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -2.0342    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -2.2143    3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085    0.8215   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759    0.4479   -5.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106   -1.3426   -5.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552   -4.5465   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -3.0914   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  5  1  0
 45 37  1  0
 30  9  1  0
 29 13  1  0
 27 19  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   11                                                       
CONECT    6   10   16                                                       
CONECT    7   17   42                                                       
CONECT    8    1    2   26                                                  
CONECT    9    3    4   27                                                  
CONECT   10    5    6   43                                                  
CONECT   11    5   18   29                                                  
CONECT   12    1   19   30                                                  
CONECT   13    2   19   31                                                  
CONECT   14    3   20   32                                                  
CONECT   15    4   20   33                                                  
CONECT   16    6   18   44                                                  
CONECT   17    7   21   45                                                  
CONECT   18   11   16   22                                                  
CONECT   19   12   13   34                                                  
CONECT   20   14   15   35                                                  
CONECT   21   17   23   36                                                  
CONECT   22   18   24   37                                                  
CONECT   23   21   25   38                                                  
CONECT   24   22   26   39                                                  
CONECT   25   23   28   40                                                  
CONECT   26    8   24   44                                                  
CONECT   27    9   41   42                                                  
CONECT   28   25   43   45                                                  
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   27                                                            
CONECT   42    7   27                                                       
CONECT   43   10   28                                                       
CONECT   44   16   26                                                       
CONECT   45   17   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0035463
HETATM    1  O1  UNL     1      -5.806  -1.761   0.885  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.808  -0.817   0.051  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.177   0.339   0.332  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.456   0.705   1.433  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.134   0.131   1.719  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.193   0.382   0.702  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.899   0.360   1.237  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.325   1.610   1.296  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.904   2.080   0.996  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.177   3.420   1.090  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.433   3.985   0.797  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.582   5.327   0.925  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.447   3.167   0.395  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.703   3.642   0.094  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.005   4.846   0.163  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.666   2.695  -0.307  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.921   3.174  -0.605  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.394   1.362  -0.402  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.325   0.339  -0.801  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.932  -1.016  -0.702  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.723  -2.044  -1.067  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.329  -3.393  -0.966  1.00  0.00           O  
HETATM   23  C15 UNL     1       8.002  -1.836  -1.577  1.00  0.00           C  
HETATM   24  O9  UNL     1       8.795  -2.909  -1.945  1.00  0.00           O  
HETATM   25  C16 UNL     1       8.422  -0.532  -1.690  1.00  0.00           C  
HETATM   26  O10 UNL     1       9.683  -0.279  -2.191  1.00  0.00           O  
HETATM   27  C17 UNL     1       7.578   0.521  -1.301  1.00  0.00           C  
HETATM   28  O11 UNL     1       4.164   1.006  -0.092  1.00  0.00           O  
HETATM   29  C18 UNL     1       3.210   1.807   0.288  1.00  0.00           C  
HETATM   30  C19 UNL     1       1.954   1.285   0.585  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.802  -0.324   2.582  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.542  -0.794   2.677  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.631  -1.587   2.597  1.00  0.00           C  
HETATM   34  O13 UNL     1      -1.597  -2.159   3.850  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.080  -1.278   2.159  1.00  0.00           C  
HETATM   36  O14 UNL     1      -3.871  -1.462   3.275  1.00  0.00           O  
HETATM   37  C23 UNL     1      -6.528  -1.089  -1.198  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.656  -0.159  -2.192  1.00  0.00           C  
HETATM   39  C25 UNL     1      -7.323  -0.402  -3.403  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.400   0.600  -4.345  1.00  0.00           O  
HETATM   41  C26 UNL     1      -7.887  -1.635  -3.623  1.00  0.00           C  
HETATM   42  O16 UNL     1      -8.571  -1.955  -4.803  1.00  0.00           O  
HETATM   43  C27 UNL     1      -7.771  -2.588  -2.630  1.00  0.00           C  
HETATM   44  O17 UNL     1      -8.345  -3.848  -2.846  1.00  0.00           O  
HETATM   45  C28 UNL     1      -7.102  -2.326  -1.432  1.00  0.00           C  
HETATM   46  H1  UNL     1      -5.098   0.552   2.386  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.348   1.855   1.480  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.754   0.732   2.633  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.278  -0.272   0.553  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.377   4.070   1.409  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.334   5.897   0.778  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.185   4.135  -0.551  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.938  -1.208  -0.304  1.00  0.00           H  
HETATM   54  H9  UNL     1       5.408  -3.562  -0.596  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.715  -2.816  -2.315  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.985   0.679  -2.267  1.00  0.00           H  
HETATM   57  H12 UNL     1       7.966   1.507  -1.422  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.835   0.233   0.485  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.008   0.367   3.409  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.610  -1.437   3.398  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.201  -2.297   1.866  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.205  -3.065   3.878  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.322  -2.034   1.370  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.587  -2.214   3.839  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.209   0.821  -2.022  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.876   0.448  -5.204  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.711  -1.343  -5.578  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.255  -4.547  -2.107  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.030  -3.091  -0.687  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   35   48
CONECT    6    7
CONECT    7    8   31   49
CONECT    8    9
CONECT    9   10   10   30
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   29
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   52
CONECT   18   19   28
CONECT   19   20   20   27
CONECT   20   21   53
CONECT   21   22   23   23
CONECT   22   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   57
CONECT   28   29
CONECT   29   30   30
CONECT   30   58
CONECT   31   32   33   59
CONECT   32   60
CONECT   33   34   35   61
CONECT   34   62
CONECT   35   36   63
CONECT   36   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0035463
     RDKit          3D
Myricetin 7-(6''-galloylglucoside)
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.8061   -1.7609    0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085   -0.8175    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.3391    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.7055    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    0.1314    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.3815    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.3597    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    1.6095    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    2.0797    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    3.4200    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    3.9846    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    5.3275    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.1668    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    3.6424    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    4.8462    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    2.6949   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    3.1743   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.3624   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    0.3391   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -1.0163   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232   -2.0444   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -3.3932   -0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020   -1.8356   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -2.9089   -1.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -0.5317   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828   -0.2790   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    0.5212   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    1.0060   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.8073    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.2852    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.3242    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.7941    2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.5868    2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -2.1587    3.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.2783    2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.4619    3.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -1.0894   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556   -0.1590   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3231   -0.4018   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    0.6000   -4.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.6346   -3.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711   -1.9551   -4.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -2.5884   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451   -3.8483   -2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022   -2.3263   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    0.5518    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.8555    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.7320    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.2722    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    4.0700    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    5.8967    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    4.1352   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.2080   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -3.5624   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149   -2.8159   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.6794   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    1.5066   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.2333    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.3673    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.4375    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -2.2970    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -3.0654    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -2.0342    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -2.2143    3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085    0.8215   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759    0.4479   -5.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106   -1.3426   -5.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552   -4.5465   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -3.0914   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  5  1  0
 45 37  1  0
 30  9  1  0
 29 13  1  0
 27 19  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₇

Average Molecular Weight

632.48

Monoisotopic Molecular Weight

632.101349342

IUPAC Name

(6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1O

InChI Identifier

InChI=1S/C28H24O17/c29-11-5-10(6-16-18(11)22(37)24(39)26(44-16)8-1-12(30)19(34)13(31)2-8)43-28-25(40)23(38)21(36)17(45-28)7-42-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,17,21,23,25,28-36,38-40H,7H2

InChI Key

MZDFJFBTVPXCAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.17	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.75 m³·mol⁻¹	ChemAxon
Polarizability	58.02 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]+	241.19	31661259
DarkChem	[M-H]-	233.059	31661259
DeepCCS	[M+H]+	234.274	30932474
DeepCCS	[M-H]-	232.449	30932474
DeepCCS	[M-2H]-	265.691	30932474
DeepCCS	[M+Na]+	239.91	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	231.1	32859911
AllCCS	[M+Na-2H]-	233.1	32859911
AllCCS	[M+HCOO]-	235.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1O	7779.2	Standard polar	33892256
Myricetin 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1O	5462.7	Standard non polar	33892256
Myricetin 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1O	6163.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C1O	6114.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O)C1O	6081.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6112.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6110.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6086.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	6085.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	6100.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	6096.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6105.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C	6012.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5979.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	5973.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O)=C2C1=O	5981.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O	5967.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5964.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O	6005.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5986.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5964.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5987.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5962.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	6004.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	6007.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5995.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5943.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5971.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5942.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5973.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5962.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	6004.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6007.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5973.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5998.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5957.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #31	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5958.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5956.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #33	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5931.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #34	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	6005.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5995.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #36	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5978.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #37	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5935.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5990.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	5999.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5995.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O	5990.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5979.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	6014.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5981.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5876.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5787.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #100	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5785.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5751.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5877.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5849.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5789.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5793.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5755.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O	5756.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5715.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5860.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5862.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	5885.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O	5810.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5776.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5817.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O	5781.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5734.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5874.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5869.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5829.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5772.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	5888.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5846.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5820.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5791.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5801.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5766.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5869.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5855.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5792.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5792.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5762.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5886.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O	5773.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5731.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5855.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	5881.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O	5808.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5775.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5813.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O	5785.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5742.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5917.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(O)=C1O	5868.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5862.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5835.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5776.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5840.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5772.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5773.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5736.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5846.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5831.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5775.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5846.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5738.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5708.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5817.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5793.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5741.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5787.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5737.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5831.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #68	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5796.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #69	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5744.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5954.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5792.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5768.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5720.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5878.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5821.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5797.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #76	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5754.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #77	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5736.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5705.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5817.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5817.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #80	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5727.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #81	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5687.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5785.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #83	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5801.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #84	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5758.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #85	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5718.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5764.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #87	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5836.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5803.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #89	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5840.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5784.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #90	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	5770.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #91	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5810.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #92	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5756.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5737.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #94	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	5812.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #95	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5777.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #96	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5731.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5772.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #98	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O[Si](C)(C)C)=C1O	5862.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),3TMS,isomer #99	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(O)=C1O[Si](C)(C)C	5811.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C1O	6369.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O)C1O	6341.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6299.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6318.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6266.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	6268.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	6286.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	6304.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6367.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6477.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6439.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6411.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O)=C2C1=O	6411.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(O)=C1O	6409.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	6414.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6479.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6406.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6392.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6415.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6414.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6435.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6448.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6430.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6396.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6423.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6415.5	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	6426.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6439.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	6462.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6443.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	6394.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6463.3	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	6401.6	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6388.7	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O	6386.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1O	6390.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	6437.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(O)=C1O	6436.4	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6410.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6380.2	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	6437.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	6426.9	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	6423.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(O)=C1O	6418.0	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	6433.1	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6484.8	Semi standard non polar	33892256
Myricetin 7-(6''-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC(O)=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6422.5	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 - Myricetin 7-(6''-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-4954403000-2ad3bfc244e2d5476fc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 7-(6''-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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 - Myricetin 7-(6''-galloylglucoside) 10V, Positive-QTOF	splash10-0gb9-0309204000-8ccf33c18e81e8036437	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 20V, Positive-QTOF	splash10-0gb9-0209000000-2c70b5314d3db614f789	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 40V, Positive-QTOF	splash10-0udi-0915000000-3d2e327f8446460803a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 10V, Negative-QTOF	splash10-014i-0925105000-4eb72d402c383c0122ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 20V, Negative-QTOF	splash10-014i-0916000000-b8369347af9379d6210a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 40V, Negative-QTOF	splash10-014i-0944000000-d0f2297a679a1828d9e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 10V, Negative-QTOF	splash10-001i-0000009000-f29a2154eeecf94b5d4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 20V, Negative-QTOF	splash10-001i-0000519000-4090ae36e9c8b4d56bd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 40V, Negative-QTOF	splash10-01b9-1200931000-b79897ecb53839866faa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 10V, Positive-QTOF	splash10-001i-0000009000-b75c79900d7cd549848e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 20V, Positive-QTOF	splash10-001i-0000009000-8aef19568f511fbf796e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 7-(6''-galloylglucoside) 40V, Positive-QTOF	splash10-0159-2000912000-f5871e2bcac8d94957c5	2021-09-25	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

FDB014148

KNApSAcK ID

C00013974

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

74978315

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Myricetin 7-(6''-galloylglucoside) → 3,5-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one	details

Showing metabocard for Myricetin 7-(6''-galloylglucoside) (HMDB0035463)

MOL for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

3D MOL for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

3D SDF for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

3D-SDF for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

PDB for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

3D PDB for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

SMILES for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

INCHI for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

Structure for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

3D Structure for HMDB0035463 (Myricetin 7-(6''-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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