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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:19 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035462

Secondary Accession Numbers

HMDB35462

Metabolite Identification

Common Name

Myricetin 3-(6-acetylgalactoside)

Description

Myricetin 3-(6-acetylgalactoside) 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. Myricetin 3-(6-acetylgalactoside) has been detected, but not quantified in, several different foods, such as red tea, black tea, herbal tea, pulses, and herbs and spices. This could make myricetin 3-(6-acetylgalactoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myricetin 3-(6-acetylgalactoside).

Structure

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

  Mrv0541 05061308292D          

 37 40  0  0  0  0            999 V2000
    0.7145   -6.1875    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
    3.5724   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    2.1434   -2.8875    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
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
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 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
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 19 17  1  0  0  0  0
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 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
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 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  1  0  0  0  0
M  END

HMDB0035462
     RDKit          3D
Myricetin 3-(6-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.9928   -3.8232    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.5727    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0226   -0.1333    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.1012    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.7967    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3756   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -0.9402   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.2686    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    0.4114   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4579    1.5516   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.7221   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.7295   -3.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.9260   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0691   -5.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0446   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.9203   -4.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -0.2214   -2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.0392    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    1.0084    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.6654    2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.6530    4.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    2.3368    5.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.9674    4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    0.2989    4.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.4093    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7228    0.2215   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4883   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.2854   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.6348   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9010   -4.2621    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.5490    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.6593    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.1512    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.0950    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.7244   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    2.2054   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.3290   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1487   -0.7991   -5.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3288    1.7973    5.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.9457    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5287   -1.1449   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  6  1  0
  6  7  1  0
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 13 14  1  0
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 18 19  1  0
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 24 26  2  0
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 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
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 34 36  1  0
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 36  6  1  0
 30 10  1  0
 20 12  1  0
 29 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
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 28 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

  Mrv0541 05061308292D          

 37 40  0  0  0  0            999 V2000
    0.7145   -6.1875    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
    3.5724   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
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 23 20  1  0  0  0  0
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 34  7  1  0  0  0  0
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 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
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 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035462

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3

> <INCHI_KEY>
SVRJGKAZQHHOSZ-UHFFFAOYSA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.4124

> <EXACT_MASS>
522.100955412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.497653364323284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.0072752073333335054

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077433832083985

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092421056117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
120.40789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035462
     RDKit          3D
Myricetin 3-(6-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.9928   -3.8232    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.5727    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.6863    1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -1.3365    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.1333    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.1012    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.7967    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3756   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -0.9402   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.2686    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    0.4114   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.5602   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    1.5516   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.7221   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.7295   -3.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.9260   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0691   -5.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0446   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.9203   -4.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -0.2214   -2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.0392    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    1.0084    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.6654    2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.6530    4.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    2.3368    5.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.9674    4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    0.2989    4.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.4093    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.3120    2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.3453    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.9917    2.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.5979   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.9340   -2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.2215   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4883   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.2854   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.6348   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.5438    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -4.2621    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.5490    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.6593    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.1512    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.0950    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.7244   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    2.2054   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.3290   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.7463   -5.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.7991   -5.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.0070   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    2.2413    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    1.7973    5.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.9457    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.4799    5.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.3068   -2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.5191   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2379   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.3512   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    1.2885   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.1449   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  6  1  0
 30 10  1  0
 20 12  1  0
 29 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  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       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8   11                                                       
CONECT    3    8   12                                                       
CONECT    4    9   10                                                       
CONECT    5    9   13                                                       
CONECT    6   14   34                                                       
CONECT    7    1   24   34                                                  
CONECT    8    2    3   21                                                  
CONECT    9    4    5   25                                                  
CONECT   10    4   15   26                                                  
CONECT   11    2   16   27                                                  
CONECT   12    3   16   28                                                  
CONECT   13    5   15   35                                                  
CONECT   14    6   17   36                                                  
CONECT   15   10   13   18                                                  
CONECT   16   11   12   29                                                  
CONECT   17   14   19   30                                                  
CONECT   18   15   22   31                                                  
CONECT   19   17   20   32                                                  
CONECT   20   19   23   33                                                  
CONECT   21    8   22   35                                                  
CONECT   22   18   21   37                                                  
CONECT   23   20   36   37                                                  
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34    6    7                                                       
CONECT   35   13   21                                                       
CONECT   36   14   23                                                       
CONECT   37   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0035462
HETATM    1  C1  UNL     1       4.993  -3.823   1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.147  -2.573   1.534  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.922  -2.686   1.709  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.701  -1.336   1.362  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.023  -0.133   1.357  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.008   0.101   0.298  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.989  -0.797   0.283  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.964  -0.376  -0.610  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.265  -0.940  -0.215  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.190  -0.269   0.558  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.204   0.411  -0.007  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.531   0.560  -1.415  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.458   1.552  -1.801  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.847   1.722  -3.098  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.767   2.729  -3.377  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.350   0.926  -4.104  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.720   1.069  -5.429  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.445  -0.045  -3.737  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.863  -0.920  -4.656  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.044  -0.221  -2.404  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.026   1.039   0.848  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.881   1.008   2.144  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.743   1.665   2.997  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.617   1.653   4.368  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.519   2.337   5.198  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.600   0.967   4.961  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.719   0.299   4.133  1.00  0.00           C  
HETATM   28  O10 UNL     1      -0.673  -0.409   4.678  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.847   0.312   2.758  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.977  -0.345   1.937  1.00  0.00           C  
HETATM   31  O11 UNL     1      -0.020  -0.992   2.425  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.471  -0.598  -1.955  1.00  0.00           C  
HETATM   33  O12 UNL     1       1.799  -1.934  -2.235  1.00  0.00           O  
HETATM   34  C22 UNL     1       2.723   0.221  -2.188  1.00  0.00           C  
HETATM   35  O13 UNL     1       2.310   1.488  -2.607  1.00  0.00           O  
HETATM   36  C23 UNL     1       3.672   0.285  -1.036  1.00  0.00           C  
HETATM   37  O14 UNL     1       4.690  -0.635  -1.243  1.00  0.00           O  
HETATM   38  H1  UNL     1       4.618  -4.544   0.802  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.901  -4.262   2.541  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.047  -3.549   1.349  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.831   0.659   1.164  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.641   0.151   2.380  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.521   1.095   0.591  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.894   0.724  -0.400  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.879   2.205  -1.050  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.154   3.329  -2.677  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.368   1.746  -5.781  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.149  -0.799  -5.623  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.357  -1.007  -2.150  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.591   2.241   2.596  1.00  0.00           H  
HETATM   51  H14 UNL     1      -5.329   1.797   5.496  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.486   0.946   6.027  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.493  -0.480   5.673  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.788  -0.307  -2.788  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.756  -2.519  -1.450  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.215  -0.238  -3.097  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.820   1.351  -3.473  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.140   1.289  -1.025  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.529  -1.145  -2.057  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   41   42
CONECT    6    7   36   43
CONECT    7    8
CONECT    8    9   32   44
CONECT    9   10
CONECT   10   11   11   30
CONECT   11   12   21
CONECT   12   13   13   20
CONECT   13   14   45
CONECT   14   15   16   16
CONECT   15   46
CONECT   16   17   18
CONECT   17   47
CONECT   18   19   20   20
CONECT   19   48
CONECT   20   49
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   50
CONECT   24   25   26   26
CONECT   25   51
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   28   53
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   36   56
CONECT   35   57
CONECT   36   37   58
CONECT   37   59
END

HMDB0035462
     RDKit          3D
Myricetin 3-(6-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.9928   -3.8232    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.5727    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.6863    1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -1.3365    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.1333    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.1012    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.7967    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3756   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -0.9402   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.2686    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    0.4114   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.5602   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    1.5516   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.7221   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.7295   -3.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.9260   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0691   -5.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0446   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.9203   -4.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -0.2214   -2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.0392    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    1.0084    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.6654    2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.6530    4.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    2.3368    5.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.9674    4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    0.2989    4.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.4093    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.3120    2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.3453    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.9917    2.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.5979   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.9340   -2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.2215   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4883   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.2854   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.6348   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.5438    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -4.2621    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.5490    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.6593    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.1512    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.0950    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.7244   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    2.2054   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.3290   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.7463   -5.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.7991   -5.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.0070   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    2.2413    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    1.7973    5.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.9457    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.4799    5.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.3068   -2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.5191   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2379   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.3512   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    1.2885   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.1449   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  6  1  0
 30 10  1  0
 20 12  1  0
 29 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₂O₁₄

Average Molecular Weight

522.4124

Monoisotopic Molecular Weight

522.100955412

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035462)
Cytoplasm (HMDB: HMDB0035462)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035462)

Source

Exogenous

Exogenous (HMDB: HMDB0035462)

Food

Food (HMDB: HMDB0035462)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0035462)
Fabaceae (HMDB: HMDB0035462)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035462)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1 g/L	ALOGPS
logP	1.21	ALOGPS
logP	-0.0073	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.41 m³·mol⁻¹	ChemAxon
Polarizability	48.5 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	208.66	30932474
DeepCCS	[M-H]-	206.265	30932474
DeepCCS	[M-2H]-	239.149	30932474
DeepCCS	[M+Na]+	214.573	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	215.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	7126.3	Standard polar	33892256
Myricetin 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4425.8	Standard non polar	33892256
Myricetin 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4730.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4678.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4663.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4648.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4692.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4687.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4683.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4578.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4585.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4593.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4544.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4499.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4577.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4555.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4565.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4556.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4524.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4542.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4553.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4639.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4651.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4635.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4596.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4641.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4622.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4633.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4551.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4526.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4604.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4428.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4435.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4525.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4473.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4514.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4573.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4592.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4570.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4400.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4359.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4466.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4388.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4403.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4451.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4429.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4361.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4413.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4545.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4569.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4544.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4406.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #29	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4468.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4412.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #30	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4414.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #32	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4441.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #33	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4387.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4427.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4501.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #36	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4527.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #37	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4498.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #38	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4482.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #39	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4505.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4484.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #40	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4477.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #41	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4618.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4420.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4469.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4385.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4452.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4388.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4327.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4367.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4282.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4334.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4406.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4430.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4385.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4321.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4308.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4311.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4365.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4289.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4391.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4353.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4461.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4487.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4446.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4562.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4283.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4348.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4269.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #29	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4315.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4381.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #30	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4322.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4246.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #32	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4293.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #33	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4381.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4407.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4362.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #36	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4341.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #37	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4370.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #38	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4327.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #39	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4529.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4297.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #40	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4383.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #41	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4317.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #42	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4359.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #43	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4395.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #44	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4420.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #45	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4379.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #46	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4378.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #47	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4405.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #48	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4363.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #49	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4476.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4347.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #50	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4448.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4264.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4359.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4280.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),4TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4330.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4227.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4296.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4248.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4234.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4239.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4294.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4312.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4287.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4279.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4297.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4271.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4315.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4378.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4271.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4295.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4280.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4341.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4418.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4276.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4213.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4248.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #29	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4272.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4254.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #30	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4284.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4264.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #32	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4263.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #33	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4279.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4349.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #36	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4315.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #37	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4336.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #38	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4356.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #39	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4330.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4290.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #40	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4370.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #41	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4363.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4258.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4251.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4248.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4304.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),5TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4319.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4947.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4916.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4918.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4942.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4956.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4943.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),1TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4945.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5008.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5005.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5022.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4981.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4957.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5007.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4977.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4990.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5004.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4986.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4990.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5011.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5067.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5079.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5052.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5025.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5073.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5044.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5057.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4976.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4981.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5037.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5082.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5084.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5120.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5086.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5103.0	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5152.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5167.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5138.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5046.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5017.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5065.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5051.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5029.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5045.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5067.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5058.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5057.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5119.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5134.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5102.5	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5025.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #29	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5077.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5067.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #30	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5050.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5053.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #32	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5052.8	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #33	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5021.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5029.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5088.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #36	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5096.4	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #37	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5071.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #38	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5083.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #39	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5093.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5096.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #40	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5071.1	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #41	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5177.9	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5060.7	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5075.2	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5101.6	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5093.3	Semi standard non polar	33892256
Myricetin 3-(6-acetylgalactoside),3TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5085.4	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 - Myricetin 3-(6-acetylgalactoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9301420000-fc8b03b256f0c022d23a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(6-acetylgalactoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0zfu-8520029000-fbb2caf3a5e68c2b0f99	2017-10-06	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 3-(6-acetylgalactoside) 10V, Positive-QTOF	splash10-014i-1109250000-fb65e2b2cf8202a45699	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 20V, Positive-QTOF	splash10-014i-0109000000-53b88e5c963275757ca8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 40V, Positive-QTOF	splash10-0uy0-4927000000-a6e2c49fa063fc4b8a7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 10V, Negative-QTOF	splash10-0avi-9114140000-6912babfca6cebdf1844	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 20V, Negative-QTOF	splash10-0aor-9125000000-446e1b4d85974449375f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 40V, Negative-QTOF	splash10-0a4i-9443000000-b77628a5ca95b4f04a4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 10V, Negative-QTOF	splash10-00di-0000090000-f35ec823c156cd19ef7a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 20V, Negative-QTOF	splash10-00di-0400190000-0d65f63a42c3c4b89bc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 40V, Negative-QTOF	splash10-0g2l-1910110000-f6d17ba78104342ac58b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 10V, Positive-QTOF	splash10-00di-0000090000-603f69224c41898cb9bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 20V, Positive-QTOF	splash10-00di-0000090000-fd27a2ca9c0acd986e7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(6-acetylgalactoside) 40V, Positive-QTOF	splash10-0ur0-1901130000-904a731f60ca0aa99229	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB014147

KNApSAcK ID

C00057334

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

131751771

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. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Myricetin 3-(6-acetylgalactoside) → 6-{5-[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Myricetin 3-(6-acetylgalactoside) → 6-{4-[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Myricetin 3-(6-acetylgalactoside) → 6-{[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Myricetin 3-(6-acetylgalactoside) → 6-{[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

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

Showing metabocard for Myricetin 3-(6-acetylgalactoside) (HMDB0035462)

MOL for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

3D MOL for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

3D SDF for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

3D-SDF for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

PDB for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

3D PDB for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

SMILES for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

INCHI for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

Structure for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

3D Structure for HMDB0035462 (Myricetin 3-(6-acetylgalactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions