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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:44:30 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039326

Secondary Accession Numbers

HMDB39326

Metabolite Identification

Common Name

Gallic acid 4-O-(6-galloylglucoside)

Description

Gallic acid 4-O-(6-galloylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Gallic acid 4-O-(6-galloylglucoside) has been detected, but not quantified in, green vegetables. This could make gallic acid 4-O-(6-galloylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gallic acid 4-O-(6-galloylglucoside).

Structure

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


  Mrv0541 05061311012D          

 34 36  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -7.1447    0.0000    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  2  0  0  0  0
 32  5  1  0  0  0  0
 32 19  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0039326
     RDKit          3D
Gallic acid 4-O-(6-galloylglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1998    4.0166   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    2.8313   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    2.3699   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.9315   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    2.3897    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.5468    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0209    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.2088    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.6125    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.7714    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.3189    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.2980    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.1009    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.0839    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.8305    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    1.7189   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.7301   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -0.2615    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -0.3829   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -1.3845    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    0.5157   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3955    0.4178   -1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5254   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.4067   -2.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.6326   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.5467   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.3823   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.6682    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -3.7997   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.2196    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.5668   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.2470   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -1.5802   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.6058   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703    1.6390   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    3.4424    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.9909    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.1307   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.5428    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.9324    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.8326    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -0.9800    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -2.0586    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9910   -0.3194   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    3.1376   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.4215   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.8375    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.6186   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.8915    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.5846    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.8157    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -3.2964   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -2.2777   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.2624   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  0
 34  4  1  0
 30 10  1  0
 25 17  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END


  Mrv0541 05061311012D          

 34 36  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -7.1447    0.0000    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  2  0  0  0  0
 32  5  1  0  0  0  0
 32 19  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039326

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30)

> <INCHI_KEY>
YWUUUONTCOYVTR-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8682805648931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.036668549333333515

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.094748339126696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.884388175115055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896824329173

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.16599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039326
     RDKit          3D
Gallic acid 4-O-(6-galloylglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1998    4.0166   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    2.8313   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    2.3699   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.9315   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    2.3897    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.5468    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0209    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.2088    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.6125    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.7714    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.3189    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.2980    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.1009    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.0839    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.8305    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    1.7189   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.7301   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -0.2615    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -0.3829   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -1.3845    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    0.5157   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3955    0.4178   -1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5254   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.4067   -2.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.6326   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.5467   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.3823   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.6682    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -3.7997   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.2196    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.5668   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.2470   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -1.5802   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.6058   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703    1.6390   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    3.4424    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.9909    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.1307   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.5428    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.9324    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.8326    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -0.9800    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -2.0586    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9910   -0.3194   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    3.1376   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.4215   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.8375    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.6186   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.8915    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.5846    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.8157    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -3.2964   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -2.2777   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.2624   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  0
 34  4  1  0
 30 10  1  0
 25 17  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -14.671   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6   10                                                       
CONECT    2    6   11                                                       
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5   12   32                                                       
CONECT    6    1    2   18                                                  
CONECT    7    3    4   19                                                  
CONECT    8    3   13   21                                                  
CONECT    9    4   13   22                                                  
CONECT   10    1   17   23                                                  
CONECT   11    2   17   24                                                  
CONECT   12    5   14   33                                                  
CONECT   13    8    9   25                                                  
CONECT   14   12   15   26                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   20   28                                                  
CONECT   17   10   11   34                                                  
CONECT   18    6   29   30                                                  
CONECT   19    7   31   32                                                  
CONECT   20   16   33   34                                                  
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32    5   19                                                       
CONECT   33   12   20                                                       
CONECT   34   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039326
HETATM    1  O1  UNL     1       7.200   4.017  -0.173  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.210   2.831  -0.545  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.210   2.370  -1.365  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.164   1.931  -0.113  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.140   2.390   0.723  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.134   1.547   1.146  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.127   2.021   1.975  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.102   0.209   0.755  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.086  -0.613   1.191  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.845  -0.771   0.498  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.864  -0.319   1.359  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.401  -0.298   0.772  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.486  -0.101   1.797  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.760  -0.084   1.197  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.171   0.830   0.241  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.378   1.719  -0.137  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.539   0.730  -0.306  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.382  -0.261   0.135  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.682  -0.383  -0.363  1.00  0.00           C  
HETATM   20  O8  UNL     1      -7.545  -1.384   0.077  1.00  0.00           O  
HETATM   21  C13 UNL     1      -7.113   0.516  -1.314  1.00  0.00           C  
HETATM   22  O9  UNL     1      -8.395   0.418  -1.823  1.00  0.00           O  
HETATM   23  C14 UNL     1      -6.251   1.525  -1.761  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.738   2.407  -2.723  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.967   1.633  -1.259  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.687  -1.547  -0.006  1.00  0.00           C  
HETATM   27  O11 UNL     1      -0.536  -1.382  -1.373  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.204  -2.668   0.492  1.00  0.00           C  
HETATM   29  O12 UNL     1      -0.057  -3.800  -0.268  1.00  0.00           O  
HETATM   30  C18 UNL     1       1.634  -2.220   0.223  1.00  0.00           C  
HETATM   31  O13 UNL     1       1.890  -2.567  -1.104  1.00  0.00           O  
HETATM   32  C19 UNL     1       5.106  -0.247  -0.066  1.00  0.00           C  
HETATM   33  O14 UNL     1       5.150  -1.580  -0.506  1.00  0.00           O  
HETATM   34  C20 UNL     1       6.105   0.606  -0.481  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.870   1.639  -1.083  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.166   3.442   1.030  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.134   2.991   2.269  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.932  -0.131  -0.405  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.387   0.543   0.051  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.496  -0.932   2.534  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.321   0.833   2.399  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.079  -0.980   0.876  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.282  -2.059   0.762  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.991  -0.319  -1.481  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.118   3.138  -3.048  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.314   2.422  -1.617  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.740  -1.837   0.172  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.119  -0.619  -1.637  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.055  -2.891   1.547  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.403  -4.585   0.153  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.283  -2.816   0.882  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.522  -3.296  -1.210  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.484  -2.278  -0.264  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.914   0.262  -1.135  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5    5   34
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37
CONECT    8    9   32
CONECT    9   10
CONECT   10   11   30   38
CONECT   11   12
CONECT   12   13   26   39
CONECT   13   14   40   41
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   25
CONECT   18   19   42
CONECT   19   20   21   21
CONECT   20   43
CONECT   21   22   23
CONECT   22   44
CONECT   23   24   25   25
CONECT   24   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
CONECT   32   33   34   34
CONECT   33   53
CONECT   34   54
END

HMDB0039326
     RDKit          3D
Gallic acid 4-O-(6-galloylglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1998    4.0166   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    2.8313   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    2.3699   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.9315   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    2.3897    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.5468    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0209    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.2088    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.6125    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.7714    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.3189    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.2980    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.1009    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.0839    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.8305    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    1.7189   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.7301   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -0.2615    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -0.3829   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -1.3845    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    0.5157   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3955    0.4178   -1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.5254   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.4067   -2.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.6326   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.5467   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.3823   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.6682    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -3.7997   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.2196    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.5668   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.2470   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -1.5802   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.6058   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703    1.6390   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    3.4424    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.9909    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.1307   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.5428    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.9324    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.8326    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -0.9800    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -2.0586    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9910   -0.3194   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    3.1376   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.4215   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.8375    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.6186   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.8915    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.5846    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.8157    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -3.2964   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -2.2777   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.2624   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  0
 34  4  1  0
 30 10  1  0
 25 17  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gallate 4-O-(6-galloylglucoside)	Generator
3,5-Dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate	HMDB

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.3644

Monoisotopic Molecular Weight

484.085305348

IUPAC Name

3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid

Traditional Name

3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid

CAS Registry Number

87087-62-5

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O

InChI Identifier

InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30)

InChI Key

YWUUUONTCOYVTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Hydroxybenzoic acid
Benzoate ester
Benzoic acid
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Resorcinol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Sugar acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Benzenoid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039326)
Cytoplasm (HMDB: HMDB0039326)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039326)

Source

Exogenous

Food

Food (HMDB: HMDB0039326)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039326)

Not Available

Nutrient (HMDB: HMDB0039326)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.037	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.17 m³·mol⁻¹	ChemAxon
Polarizability	43.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.717	31661259
DarkChem	[M-H]-	202.679	31661259
DeepCCS	[M+H]+	205.343	30932474
DeepCCS	[M-H]-	202.947	30932474
DeepCCS	[M-2H]-	235.831	30932474
DeepCCS	[M+Na]+	211.255	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gallic acid 4-O-(6-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O	6538.5	Standard polar	33892256
Gallic acid 4-O-(6-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O	4319.5	Standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O	4441.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C1O	4599.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O	4595.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O)=C1O	4594.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)C=C1O	4554.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4580.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)=C1	4577.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4602.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C	4477.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4451.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C1O	4501.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4462.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4427.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4452.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4454.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4356.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	4396.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C(O)=C1	4378.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4392.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4419.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4447.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4499.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4483.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4464.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4386.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	4470.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4441.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4491.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4434.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4384.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	4473.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4279.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4175.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	4192.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4203.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4256.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4279.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	4373.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4368.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4334.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4288.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4232.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4252.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4316.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4261.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4209.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	4231.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4206.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4279.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4304.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	4390.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4397.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	4364.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4364.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4331.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4231.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4299.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4267.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4201.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4221.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4156.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4245.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4279.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4227.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	4327.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4206.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #41	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4171.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	4282.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4247.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #44	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4208.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #45	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4316.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #46	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4315.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4403.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4431.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4252.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4186.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4290.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4222.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4208.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4346.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4360.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4309.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4199.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4078.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4211.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4120.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4078.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4118.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4092.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	4131.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4140.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4184.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4150.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4098.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4090.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	4131.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4162.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #27	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4135.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4235.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #29	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4264.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4258.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4339.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4244.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4131.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4238.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4167.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4126.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4124.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4094.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #38	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	4172.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4205.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4173.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4170.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4140.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #42	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4097.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	4183.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4183.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #45	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	4158.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #46	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4274.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #47	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4293.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4366.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #49	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4153.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4142.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4265.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4201.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4151.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #53	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4092.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #54	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4046.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #55	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4147.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4191.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4147.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4128.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #59	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4073.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4159.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #60	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4128.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #61	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4097.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4168.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #63	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4091.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #64	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4099.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4209.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #66	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4279.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	4140.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4221.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4261.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4184.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4138.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4115.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4066.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4125.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4144.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4110.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4201.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4239.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4363.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4033.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4064.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4182.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4092.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4063.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4026.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4004.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4068.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4110.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4090.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4054.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #29	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	4035.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4213.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4083.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4070.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4119.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	4025.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #34	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4060.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4205.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4086.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4220.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4141.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4113.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4104.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #41	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4046.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #42	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4018.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #43	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4101.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4140.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4116.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4093.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #47	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	4041.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #48	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	4106.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #49	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	4091.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4090.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4137.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #51	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	4052.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #52	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4087.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4158.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #54	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4247.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #55	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4040.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #56	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4005.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #57	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4108.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4161.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4123.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	4086.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4115.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #61	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	4000.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #62	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4053.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #63	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4025.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4114.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #65	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	4049.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #66	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4060.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	4072.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	4122.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4169.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C1O	4879.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O	4872.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O)=C1O	4868.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)C=C1O	4860.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4828.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)=C1	4875.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4887.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4945.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	4899.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4990.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4865.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4866.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4896.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4887.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4832.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	4860.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C(O)=C1	4884.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	4901.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4887.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4876.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4924.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4925.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4923.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4921.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4904.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4906.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4976.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4877.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4902.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4904.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4907.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4901.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4921.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	5014.1	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4964.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4911.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4976.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4978.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4949.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4899.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	4890.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4971.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4950.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4926.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4883.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4900.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	4974.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4978.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4919.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4976.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5002.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4977.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4963.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4958.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4886.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4917.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4919.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4868.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4950.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)=C1	4908.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4897.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4929.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4883.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4929.0	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4884.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4920.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	4953.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4900.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4956.4	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4961.7	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4934.3	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4996.8	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5065.6	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4885.2	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4902.5	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4922.9	Semi standard non polar	33892256
Gallic acid 4-O-(6-galloylglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=C(O)C=C(C(=O)O)C=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4948.6	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 - Gallic acid 4-O-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-3794300000-0910b4c2b2deefaa0f83	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0ik9-3942806000-022f976a434258b13113	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) GC-MS (TBDMS_3_30) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) GC-MS ("Gallic acid 4-O-(6-galloylglucoside),3TBDMS,#30" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Gallic acid 4-O-(6-galloylglucoside) 10V, Positive-QTOF	splash10-014r-0622900000-d0f9b52c88debfb26f13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0v6r-0921200000-5961bacfcd83953513d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0umi-0900000000-4e4f39f4b39acb646998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 10V, Negative-QTOF	splash10-0159-0920600000-78caeed9c922ae804800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 20V, Negative-QTOF	splash10-014i-0910100000-2facf0e378b04a5bcd15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 40V, Negative-QTOF	splash10-014i-1900000000-7ec09f19f11af07412a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 10V, Negative-QTOF	splash10-001i-0201900000-6583a61d86aa1c81eb27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 20V, Negative-QTOF	splash10-0i00-0932100000-31c01608862935a61984	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 40V, Negative-QTOF	splash10-01dj-4902100000-e6d1adde4b7faba13eb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 10V, Positive-QTOF	splash10-0fri-0702900000-266259f2913728f0c99a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0uy0-0913200000-861810cd551e4ba8d97b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallic acid 4-O-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0udi-0900100000-292022a62b1e674bddfe	2021-09-23	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

FDB018879

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73157750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gallic acid 4-O-(6-galloylglucoside) (HMDB0039326)

MOL for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

3D MOL for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

3D SDF for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

3D-SDF for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

PDB for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

3D PDB for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

SMILES for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

INCHI for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

Structure for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

3D Structure for HMDB0039326 (Gallic acid 4-O-(6-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra