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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:12 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040624

Secondary Accession Numbers

HMDB40624

Metabolite Identification

Common Name

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

Description

3'-(2'',3''-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'',3''-Digalloylglucosyl)-phloroacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-(2'',3''-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'',3''-Digalloylglucosyl)-phloroacetophenone.

Structure

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


  Mrv0541 05061311592D          

 45 48  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
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 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0040624
     RDKit          3D
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.4096   -2.2319    5.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 71  1  0
M  END


  Mrv0541 05061311592D          

 45 48  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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 19  1  0  0  0  0
 25 22  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  7  1  0  0  0  0
 30  8  2  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 43 17  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 44 27  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040624

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NJYDDAGEVQMOBI-UHFFFAOYSA-N

> <FORMULA>
C28H26O17

> <MOLECULAR_WEIGHT>
634.4958

> <EXACT_MASS>
634.116999406

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.260188722923154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3320842319999993

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.387057595440798

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.796396911971278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6095105047311877

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
147.05120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040624
     RDKit          3D
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.4096   -2.2319    5.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -1.5597    4.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -0.5040    4.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.0574    2.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -3.2330    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -3.9215    3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.7159    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -3.0762    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -3.5472   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.8814    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.2763   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -1.5949   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.1944   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.4177   -3.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.7843   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.2593   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5543   -3.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    0.5134   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.2606   -1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.3108   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.5819   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.3878   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.7383   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -2.3716   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -3.7548   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465   -1.6318   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -2.2176   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.2565   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    0.4931   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.3385   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.0998   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.1128   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    2.2842    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.4074    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    3.3356    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    4.4585    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    5.4888    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    6.6333    2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    5.4264    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    6.4469    0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    4.2971   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    4.2233   -1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    3.2841   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.3994    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.2543    2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -3.2285    5.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -2.2967    4.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.5952    6.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -4.7605    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -4.6275    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -4.3755   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -1.8898   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -1.7848   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.8928   -3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.1383   -4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -3.2849   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.9065   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    1.0103   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.5955   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -2.3707   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -4.1863   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -1.7150   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    1.5021   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    1.4215   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.3001    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    4.5633    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    6.6851    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    7.2606    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    4.9344   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.3967   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.2898    3.1737 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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 18 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
 30 22  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
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 23 60  1  0
 25 61  1  0
 27 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      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   3.850   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -0.770   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       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669   1.540   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   29                                                       
CONECT    8    1   18   30                                                  
CONECT    9    2    3   27                                                  
CONECT   10    4    5   28                                                  
CONECT   11    6   18   31                                                  
CONECT   12    6   19   32                                                  
CONECT   13    2   20   33                                                  
CONECT   14    3   20   34                                                  
CONECT   15    4   21   35                                                  
CONECT   16    5   21   36                                                  
CONECT   17    7   22   43                                                  
CONECT   18    8   11   23                                                  
CONECT   19   12   23   24                                                  
CONECT   20   13   14   37                                                  
CONECT   21   15   16   38                                                  
CONECT   22   17   25   39                                                  
CONECT   23   18   19   40                                                  
CONECT   24   19   26   43                                                  
CONECT   25   22   26   44                                                  
CONECT   26   24   25   45                                                  
CONECT   27    9   41   44                                                  
CONECT   28   10   42   45                                                  
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   17   24                                                       
CONECT   44   25   27                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0040624
HETATM    1  C1  UNL     1      -3.410  -2.232   5.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.511  -1.560   4.315  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.963  -0.504   4.758  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.282  -2.057   2.973  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.937  -3.233   2.619  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.763  -3.921   3.531  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.762  -3.716   1.351  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.971  -3.076   0.449  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.775  -3.547  -0.853  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.286  -1.881   0.759  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.446  -1.276  -0.266  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.056  -1.595  -1.487  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.320  -1.194  -2.578  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.179  -1.418  -3.809  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.518  -2.784  -3.927  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.043   0.259  -2.538  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.699   0.554  -3.733  1.00  0.00           O  
HETATM   18  C12 UNL     1       0.882   0.513  -1.334  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.047  -0.261  -1.359  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.314   0.311  -1.205  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.289   1.582  -1.045  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.565  -0.388  -1.217  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.658  -1.738  -1.359  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.904  -2.372  -1.376  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.004  -3.755  -1.521  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.047  -1.632  -1.249  1.00  0.00           C  
HETATM   27  O10 UNL     1       8.289  -2.218  -1.261  1.00  0.00           O  
HETATM   28  C18 UNL     1       6.968  -0.256  -1.104  1.00  0.00           C  
HETATM   29  O11 UNL     1       8.134   0.493  -0.975  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.743   0.338  -1.090  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.041   0.100  -0.112  1.00  0.00           C  
HETATM   32  O12 UNL     1      -1.032   1.113  -0.198  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.013   2.284   0.534  1.00  0.00           C  
HETATM   34  O13 UNL     1       0.002   2.407   1.309  1.00  0.00           O  
HETATM   35  C22 UNL     1      -1.998   3.336   0.497  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.774   4.458   1.287  1.00  0.00           C  
HETATM   37  C24 UNL     1      -2.695   5.489   1.280  1.00  0.00           C  
HETATM   38  O14 UNL     1      -2.493   6.633   2.067  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.825   5.426   0.510  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.777   6.447   0.478  1.00  0.00           O  
HETATM   41  C26 UNL     1      -4.056   4.297  -0.287  1.00  0.00           C  
HETATM   42  O16 UNL     1      -5.175   4.223  -1.054  1.00  0.00           O  
HETATM   43  C27 UNL     1      -3.135   3.284  -0.270  1.00  0.00           C  
HETATM   44  C28 UNL     1      -1.468  -1.399   2.044  1.00  0.00           C  
HETATM   45  O17 UNL     1      -0.824  -0.254   2.398  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.039  -3.229   5.579  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.410  -2.297   4.870  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.512  -1.595   6.233  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.201  -4.760   3.189  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.269  -4.627   1.075  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.189  -4.375  -1.227  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.541  -1.890  -0.335  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.611  -1.785  -2.666  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.172  -0.893  -3.676  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.675  -1.138  -4.746  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.652  -3.285  -3.822  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.864   0.906  -2.482  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.567   1.010  -3.582  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.088   1.595  -1.174  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.795  -2.371  -1.461  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.917  -4.186  -1.533  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.149  -1.715  -1.169  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.083   1.502  -0.867  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.663   1.421  -0.977  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.621   0.300   0.754  1.00  0.00           H  
HETATM   66  H21 UNL     1      -0.910   4.563   1.912  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.675   6.685   2.648  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.636   7.261   1.035  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.873   4.934  -1.117  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.312   2.397  -0.890  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.753   0.290   3.174  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   16   53
CONECT   14   15   54   55
CONECT   15   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   31   59
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   30
CONECT   23   24   60
CONECT   24   25   26   26
CONECT   25   61
CONECT   26   27   28
CONECT   27   62
CONECT   28   29   30   30
CONECT   29   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

HMDB0040624
     RDKit          3D
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.4096   -2.2319    5.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -1.5597    4.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -0.5040    4.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.0574    2.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -3.2330    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -3.9215    3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.7159    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -3.0762    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -3.5472   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.8814    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.2763   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -1.5949   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.1944   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.4177   -3.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.7843   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.2593   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5543   -3.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    0.5134   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.2606   -1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.3108   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.5819   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.3878   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.7383   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -2.3716   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -3.7548   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465   -1.6318   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -2.2176   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.2565   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    0.4931   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.3385   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.0998   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.1128   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    2.2842    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.4074    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    3.3356    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    4.4585    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    5.4888    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    6.6333    2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    5.4264    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    6.4469    0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    4.2971   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    4.2233   -1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    3.2841   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.3994    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.2543    2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -3.2285    5.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -2.2967    4.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.5952    6.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -4.7605    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -4.6275    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -4.3755   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -1.8898   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -1.7848   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.8928   -3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.1383   -4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -3.2849   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.9065   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    1.0103   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.5955   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -2.3707   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -4.1863   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -1.7150   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    1.5021   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    1.4215   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.3001    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    4.5633    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    6.6851    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    7.2606    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    4.9344   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.3967   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.2898    3.1737 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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 18 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
 30 22  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
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 23 60  1  0
 25 61  1  0
 27 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
2-(3-Acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₈H₂₆O₁₇

Average Molecular Weight

634.4958

Monoisotopic Molecular Weight

634.116999406

IUPAC Name

2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

152041-20-8

SMILES

CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040624)
Cytoplasm (HMDB: HMDB0040624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040624)

Source

Exogenous

Food

Food (HMDB: HMDB0040624)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040624)

Not Available

Nutrient (HMDB: HMDB0040624)

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	1.68 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.33	ChemAxon
logS	-2.6	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	59.26 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]+	244.08	31661259
DarkChem	[M-H]-	232.586	31661259
DeepCCS	[M+H]+	233.431	30932474
DeepCCS	[M-H]-	231.512	30932474
DeepCCS	[M-2H]-	264.753	30932474
DeepCCS	[M+Na]+	239.172	30932474
AllCCS	[M+H]+	235.9	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.2	32859911
AllCCS	[M-H]-	235.6	32859911
AllCCS	[M+Na-2H]-	237.6	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	6498.9	Standard polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	4944.1	Standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	5818.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5673.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5642.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5680.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5682.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5671.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5683.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5671.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5668.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5719.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5568.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5494.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5542.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5500.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5484.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5500.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5484.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5598.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #17	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5538.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5548.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5524.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5520.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5548.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5524.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #22	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5580.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #23	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5528.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5563.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5491.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5556.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5495.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5561.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5492.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5521.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5495.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5433.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5581.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #33	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5529.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #34	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5563.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #35	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5491.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5561.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #37	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5492.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #38	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5548.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5544.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5502.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5494.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5503.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #8	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5494.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5556.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5403.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5365.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #100	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5374.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #11	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5346.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #12	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5365.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5346.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5400.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5342.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #16	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5319.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #17	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5343.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5319.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5374.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5410.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5356.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5374.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #22	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5356.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #23	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5388.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5339.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5342.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5291.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5291.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #28	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5214.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #29	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5388.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5434.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5339.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #31	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5395.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5463.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5408.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #34	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5388.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5408.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5388.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #37	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5395.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #38	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5342.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #39	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5322.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5410.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #40	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5342.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #41	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5322.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #42	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5401.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #43	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5383.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #44	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5401.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #45	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5383.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #46	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5382.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #47	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5336.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #48	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5341.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #49	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5298.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5389.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #50	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5298.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #51	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5248.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #52	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5382.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #53	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5336.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #54	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5427.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #55	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5444.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #56	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5430.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #57	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5444.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #58	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5429.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #59	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5380.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C	5410.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #60	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5361.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #61	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5380.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #62	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5361.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #63	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5417.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #64	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5373.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #65	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5379.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #66	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5325.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #67	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5326.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #68	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5262.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #69	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5417.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5389.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #70	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5373.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #71	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5397.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #72	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5447.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #73	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5399.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #74	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5399.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #75	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5348.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #76	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5378.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #77	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5338.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #78	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5309.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #79	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5249.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5354.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #80	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5379.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #81	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5336.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #82	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5271.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #83	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5297.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #84	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5225.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #85	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5336.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #86	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5297.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #87	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5374.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #88	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5348.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #89	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5274.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #9	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C	5381.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #90	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5249.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #91	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O	5218.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #92	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5270.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #93	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5225.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #94	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5397.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #95	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5447.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #96	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5399.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #97	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O	5378.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #98	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5338.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,3TMS,isomer #99	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5379.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5879.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5831.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5925.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5893.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5937.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5893.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5937.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5870.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,1TBDMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5899.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6017.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #10	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5935.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5976.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5955.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5973.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5955.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5973.1	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6022.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #17	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5968.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5983.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5993.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5987.6	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5983.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #21	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5993.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #22	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6011.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #23	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5946.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5992.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5955.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #26	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5971.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #27	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5954.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	6017.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5945.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5954.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5954.8	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5962.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6011.7	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #33	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	5947.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #34	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5993.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #35	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5956.2	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #36	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6017.3	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #37	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	5945.9	Semi standard non polar	33892256
3'-(2'',3''-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(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5977.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5975.4	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5983.0	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	5986.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #7	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5982.9	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5986.5	Semi standard non polar	33892256
3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone,2TBDMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O	5988.2	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'',3''-Digalloylglucosyl)-phloroacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fv0-2971411000-e74d48d351b7a7e62545	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(2'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-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'',3''-Digalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-014r-0400509000-833c3ab8338c974e80dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0gb9-2900515000-2c7274fe6994441afffd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0fba-0901100000-18a5a61522570b59fc97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-00lr-0300219000-65808ea30dc7c4e8f6b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-014i-1911223000-22a7774cebac9e9387f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-014i-1900000000-10f021e4906604a9f84b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-014r-0100917000-f56e56484432c713112e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-014i-0811679000-6501839f78393d0f8037	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0fb9-2910040000-563ede596e6ee5a59ab1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-001i-0100339000-9d503b0266a48c050c31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-00or-0500493000-b2e2f4a258f23155f27a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-004i-1900010000-63129931a2b088a26450	2021-09-24	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

FDB020415

KNApSAcK ID

Not Available

Chemspider ID

35014978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752871

PDB ID

Not Available

ChEBI ID

172778

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'',3''-Digalloylglucosyl)-phloroacetophenone (HMDB0040624)

MOL for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

3D MOL for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

3D SDF for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

3D-SDF for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

PDB for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

3D PDB for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

SMILES for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

INCHI for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

Structure for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

3D Structure for HMDB0040624 (3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra