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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:16 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040625

Secondary Accession Numbers

HMDB40625

Metabolite Identification

Common Name

3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone

Description

3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 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. 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-(2'',6''-digalloylglucosyl)-phloroacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone.

Structure

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


  Mrv0541 05061311592D          

 45 48  0  0  0  0            999 V2000
   -9.2881    4.5375    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
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 36 20  1  0  0  0  0
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 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 43  7  1  0  0  0  0
 43 27  1  0  0  0  0
 44 17  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0040625
     RDKit          3D
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.3681    6.7752   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
M  END


  Mrv0541 05061311592D          

 45 48  0  0  0  0            999 V2000
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   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29  8  2  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 43  7  1  0  0  0  0
 43 27  1  0  0  0  0
 44 17  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3

> <INCHI_KEY>
OERBJDHTUNHWHD-UHFFFAOYSA-N

> <FORMULA>
C28H26O17

> <MOLECULAR_WEIGHT>
634.4958

> <EXACT_MASS>
634.116999406

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.27631703738175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.3320842319999993

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.389355040444622

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.798741506444861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.609510490950032

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
147.05120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040625
     RDKit          3D
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.3681    6.7752   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    5.4621   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.4276   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    4.3005    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    4.4464   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    5.5635   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    3.3048    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    2.1105    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.0007    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.9627    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.6744    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.9400    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.1575    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.7087    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.1511    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.2885    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    1.3865    1.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -0.4955    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.0338    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -0.6951    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909   -0.1687    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -1.9427   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   -2.6312   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -2.4386   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -3.6622   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -1.7328    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.0996   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -1.1213   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.1437   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6197   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.3550    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.9557   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.2790   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -2.9015    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -2.9622   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -2.4140   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -3.1227   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1055   -2.5319   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -4.4565   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949   -5.2082   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -5.0491   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -6.3826    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -4.2970    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    3.0511    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.9652    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    6.7926   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    7.5470   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    7.0295    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    6.3349   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    3.4491    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.1607    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.3013    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.8879    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.8204    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    1.6842    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.0165    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    0.7526    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216   -2.2258   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -4.2073   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -2.1222   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    0.9064   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -1.8132   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.1815   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0570   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.1988    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -1.3818   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9724   -3.0496   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481   -6.1673   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -6.8362    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -4.7500    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.4923    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 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  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 10 44  2  0
 44 45  1  0
 44  4  1  0
 31 11  1  0
 43 35  1  0
 26 18  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 36 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  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     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -16.004  15.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.671   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9   13                                                       
CONECT    3    9   14                                                       
CONECT    4   10   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   12                                                       
CONECT    7   17   43                                                       
CONECT    8    1   18   29                                                  
CONECT    9    2    3   27                                                  
CONECT   10    4    5   28                                                  
CONECT   11    6   18   30                                                  
CONECT   12    6   19   31                                                  
CONECT   13    2   20   32                                                  
CONECT   14    3   20   33                                                  
CONECT   15    4   21   34                                                  
CONECT   16    5   21   35                                                  
CONECT   17    7   22   44                                                  
CONECT   18    8   11   23                                                  
CONECT   19   12   23   25                                                  
CONECT   20   13   14   36                                                  
CONECT   21   15   16   37                                                  
CONECT   22   17   24   38                                                  
CONECT   23   18   19   39                                                  
CONECT   24   22   26   40                                                  
CONECT   25   19   26   44                                                  
CONECT   26   24   25   45                                                  
CONECT   27    9   41   43                                                  
CONECT   28   10   42   45                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43    7   27                                                       
CONECT   44   17   25                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0040625
HETATM    1  C1  UNL     1      -1.368   6.775  -0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.751   5.462  -0.220  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.515   5.428  -0.185  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.598   4.301   0.023  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.968   4.446  -0.054  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.594   5.563  -0.395  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.769   3.305   0.254  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.234   2.110   0.608  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.072   1.001   0.906  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.863   1.963   0.680  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.324   0.674   1.158  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.002   0.940   1.592  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.978   0.158   1.101  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.349   0.709   1.530  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.374  -0.151   0.982  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.698   0.288   1.142  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.900   1.386   1.758  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.780  -0.496   0.605  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.064   0.034   0.671  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.099  -0.695   0.153  1.00  0.00           C  
HETATM   21  O7  UNL     1       9.391  -0.169   0.211  1.00  0.00           O  
HETATM   22  C15 UNL     1       7.916  -1.943  -0.435  1.00  0.00           C  
HETATM   23  O8  UNL     1       9.003  -2.631  -0.938  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.633  -2.439  -0.483  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.389  -3.662  -1.048  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.557  -1.733   0.028  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.104   0.100  -0.422  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.639  -1.121  -0.759  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.316   0.144  -1.022  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.413  -0.620  -2.178  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.161  -0.355   0.083  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.393  -0.956  -0.294  1.00  0.00           O  
HETATM   33  C21 UNL     1      -2.650  -2.279  -0.010  1.00  0.00           C  
HETATM   34  O13 UNL     1      -1.715  -2.902   0.608  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.880  -2.962  -0.366  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.937  -2.414  -1.031  1.00  0.00           C  
HETATM   37  C24 UNL     1      -6.071  -3.123  -1.330  1.00  0.00           C  
HETATM   38  O14 UNL     1      -7.105  -2.532  -1.992  1.00  0.00           O  
HETATM   39  C25 UNL     1      -6.160  -4.456  -0.944  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.295  -5.208  -1.227  1.00  0.00           O  
HETATM   41  C26 UNL     1      -5.104  -5.049  -0.268  1.00  0.00           C  
HETATM   42  O16 UNL     1      -5.195  -6.383   0.117  1.00  0.00           O  
HETATM   43  C27 UNL     1      -3.993  -4.297   0.006  1.00  0.00           C  
HETATM   44  C28 UNL     1      -1.065   3.051   0.390  1.00  0.00           C  
HETATM   45  O17 UNL     1       0.307   2.965   0.452  1.00  0.00           O  
HETATM   46  H1  UNL     1      -1.832   6.793  -1.507  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.546   7.547  -0.442  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.022   7.029   0.341  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.984   6.335  -0.629  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.832   3.449   0.186  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.058   1.161   0.830  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.871   0.301   2.010  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.986  -0.888   1.470  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.441   0.820   2.617  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.486   1.684   1.052  1.00  0.00           H  
HETATM   56  H11 UNL     1       7.187   1.016   1.141  1.00  0.00           H  
HETATM   57  H12 UNL     1       9.552   0.753   0.641  1.00  0.00           H  
HETATM   58  H13 UNL     1       9.922  -2.226  -0.894  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.118  -4.207  -1.511  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.539  -2.122  -0.001  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.739   0.906  -0.776  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.166  -1.813  -0.193  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.600   1.182  -1.237  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.763  -0.057  -2.945  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.602  -1.199   0.576  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.903  -1.382  -1.341  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.972  -3.050  -2.225  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.348  -6.167  -0.954  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.420  -6.836   0.610  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.160  -4.750   0.533  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.074   3.492   0.334  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5    5   44
CONECT    5    6    7
CONECT    6   49
CONECT    7    8    8   50
CONECT    8    9   10
CONECT    9   51
CONECT   10   11   44   44
CONECT   11   12   31   52
CONECT   12   13
CONECT   13   14   27   53
CONECT   14   15   54   55
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   56
CONECT   20   21   22   22
CONECT   21   57
CONECT   22   23   24
CONECT   23   58
CONECT   24   25   26   26
CONECT   25   59
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   31   63
CONECT   30   64
CONECT   31   32   65
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   66
CONECT   37   38   39   39
CONECT   38   67
CONECT   39   40   41
CONECT   40   68
CONECT   41   42   43   43
CONECT   42   69
CONECT   43   70
CONECT   44   45
CONECT   45   71
END

HMDB0040625
     RDKit          3D
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.3681    6.7752   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    5.4621   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.4276   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    4.3005    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    4.4464   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    5.5635   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    3.3048    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    2.1105    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.0007    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.9627    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.6744    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.9400    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.1575    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.7087    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.1511    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.2885    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    1.3865    1.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -0.4955    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.0338    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -0.6951    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909   -0.1687    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -1.9427   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   -2.6312   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -2.4386   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -3.6622   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -1.7328    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.0996   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -1.1213   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.1437   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6197   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.3550    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.9557   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.2790   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -2.9015    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -2.9622   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -2.4140   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -3.1227   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1055   -2.5319   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -4.4565   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949   -5.2082   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -5.0491   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -6.3826    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -4.2970    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    3.0511    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.9652    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    6.7926   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    7.5470   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    7.0295    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    6.3349   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    3.4491    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.1607    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.3013    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.8879    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.8204    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    1.6842    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    1.0165    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    0.7526    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216   -2.2258   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -4.2073   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -2.1222   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    0.9064   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -1.8132   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.1815   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0570   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.1988    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -1.3818   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9724   -3.0496   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481   -6.1673   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -6.8362    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -4.7500    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.4923    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 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  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 10 44  2  0
 44 45  1  0
 44  4  1  0
 31 11  1  0
 43 35  1  0
 26 18  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 36 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-(3-Acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₈H₂₆O₁₇

Average Molecular Weight

634.4958

Monoisotopic Molecular Weight

634.116999406

IUPAC Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

152041-21-9

SMILES

CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3

InChI Key

OERBJDHTUNHWHD-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
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Acylphloroglucinol derivative
C-glycosyl compound
Benzoate ester
Acetophenone
Benzenetriol
Benzoic acid or derivatives
Phenylketone
Phloroglucinol derivative
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Secondary alcohol
1,2-diol
Ketone
Carboxylic acid ester
Ether
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040625)
Cytoplasm (HMDB: HMDB0040625)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040625)

Source

Exogenous

Food

Food (HMDB: HMDB0040625)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040625)

Not Available

Nutrient (HMDB: HMDB0040625)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2.33	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.05 m³·mol⁻¹	ChemAxon
Polarizability	59.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.235	31661259
DarkChem	[M-H]-	230.912	31661259
DeepCCS	[M+H]+	232.299	30932474
DeepCCS	[M-H]-	230.227	30932474
DeepCCS	[M-2H]-	263.468	30932474
DeepCCS	[M+Na]+	238.04	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.4	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	234.5	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	239.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	7020.7	Standard polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	4844.7	Standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	5848.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5694.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5713.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5724.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5695.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5716.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5717.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5725.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5714.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5749.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5604.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5571.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5601.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5543.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5572.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5593.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5599.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #16	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5569.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #17	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5618.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #18	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5575.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5566.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5569.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5591.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5578.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #22	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5532.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5632.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #24	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5578.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5612.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5578.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5566.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5652.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5596.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5539.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5598.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5590.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5614.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #33	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5577.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #34	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5612.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #35	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5548.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5618.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #37	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5575.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #38	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5596.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5546.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5582.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5595.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5543.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #8	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5547.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5609.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5467.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5447.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #100	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5439.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #11	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5452.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #12	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5420.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5412.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5434.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5391.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #16	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5419.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #17	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5430.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5394.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5373.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5449.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5409.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5420.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #22	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5380.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #23	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5322.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5490.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5423.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5409.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5435.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #28	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5420.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #29	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5440.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5448.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5395.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #31	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5446.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5492.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5450.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #34	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5482.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5501.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5454.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #37	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5422.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #38	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5429.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #39	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5390.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5495.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #40	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5422.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #41	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5436.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #42	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5380.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #43	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5354.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #44	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5422.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #45	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5453.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #46	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5470.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #47	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5401.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #48	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5359.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #49	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5414.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5501.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #50	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5434.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #51	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5369.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #52	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5319.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #53	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5480.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #54	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5417.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #55	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5378.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #56	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5431.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #57	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5393.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #58	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5402.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #59	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5367.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5453.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #60	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5440.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #61	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5479.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #62	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5497.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #63	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5429.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #64	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5374.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #65	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5412.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #66	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5427.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #67	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5360.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #68	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5300.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #69	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5478.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5448.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #70	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5386.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #71	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5330.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #72	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5401.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #73	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5340.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #74	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5368.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #75	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5326.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #76	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5476.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #77	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5545.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #78	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5486.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #79	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5479.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5415.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #80	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5480.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #81	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5427.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #82	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5411.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #83	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5485.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #84	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5477.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #85	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5459.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #86	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5419.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #87	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5491.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #88	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5505.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #89	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5497.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #9	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5413.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #90	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5441.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #91	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5426.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #92	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5476.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #93	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5439.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #94	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5450.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #95	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5498.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #96	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5455.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #97	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5437.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #98	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5395.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #99	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5428.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5896.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5919.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5971.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5940.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5970.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5922.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5973.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5906.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5925.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6052.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6005.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6041.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6010.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6017.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6052.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6026.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #16	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6024.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #17	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6083.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #18	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6026.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6045.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6027.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6086.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6031.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #22	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6020.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6047.6	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #24	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6005.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6066.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6021.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6046.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6082.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6038.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6019.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6057.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6086.3	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6056.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #33	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6009.9	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #34	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6047.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #35	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6014.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6083.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #37	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6026.8	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #38	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6019.2	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6051.1	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6017.0	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6040.5	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O[Si](C)(C)C(C)(C)C	6023.7	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6051.4	Semi standard non polar	33892256
3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6052.8	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 - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0902500000-c4a7ebcee97235cfb624	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-014r-0500709000-95234fcce3488df7253f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0gb9-0910603000-4ce98866322ff8422ec0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0ufr-0910000000-f9a152844e372b72d687	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-0159-0900205000-9610ec63d4f16952bfc1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-014i-0901100000-4afb3a3a9e38ea38156e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-014i-0900000000-be196ea2a26670855c42	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-0fri-0900206000-60d0048a88e26da8cfa5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0uy0-0900112000-02957c1a85d7a62a2c38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0w29-2921120000-510a68146b10739e43ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-001i-0311319000-818c1d96f1feefeb9eb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-0gdi-0910313000-91999e17702f3e24c5b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-00or-1900020000-a8388ca95beb40c29c1d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020416

KNApSAcK ID

Not Available

Chemspider ID

35014979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752872

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 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone (HMDB0040625)

MOL for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

3D MOL for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

3D SDF for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

3D-SDF for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

PDB for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

3D PDB for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

SMILES for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

INCHI for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

Structure for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

3D Structure for HMDB0040625 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra