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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:07 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037950

Secondary Accession Numbers

HMDB37950

Metabolite Identification

Common Name

Catechin 3',4'-diglucoside

Description

Catechin 3',4'-diglucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Catechin 3',4'-diglucoside has been detected, but not quantified in, green vegetables. This could make catechin 3',4'-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Catechin 3',4'-diglucoside.

Structure

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


  Mrv0541 05061310072D          

 43 47  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    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
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
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 11  6  1  0  0  0  0
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 41 16  1  0  0  0  0
 41 27  1  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 43 18  1  0  0  0  0
 43 27  1  0  0  0  0
M  END

HMDB0037950
     RDKit          3D
Catechin 3',4'-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
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    1.7550   -1.2264   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0827   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    0.6571   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 77  1  0
M  END


  Mrv0541 05061310072D          

 43 47  0  0  0  0            999 V2000
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    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.1447   -4.1250    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
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 25 13  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 15  1  0  0  0  0
 39 25  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41 16  1  0  0  0  0
 41 27  1  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 43 18  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037950

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(25-13(32)6-11-12(31)4-10(30)5-15(11)39-25)3-16(14)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2

> <INCHI_KEY>
WEXDMQBFSBEMLP-UHFFFAOYSA-N

> <FORMULA>
C27H34O16

> <MOLECULAR_WEIGHT>
614.5493

> <EXACT_MASS>
614.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.27113872466478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.7410291713333326

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.759880668602115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.431081995536399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658795727

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
138.28849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037950
     RDKit          3D
Catechin 3',4'-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.6798   -3.9943    2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -4.3853    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -4.2911    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.0027    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -2.5629   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2947   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.8920   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.7393   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.2264   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0827   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    0.6571   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.3750   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.6451    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.1867    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.4656    2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.0133    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -0.7540    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -1.2737    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -2.5051    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.5615    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.1482   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.2678   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.9768   -3.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    0.9449   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.4747   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.2880   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.6279    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    3.3600   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    4.7133   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    5.2093   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    6.5900   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    5.1016    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    6.3779    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    4.0552    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.4629    3.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    2.7831    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    2.8913    2.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -2.5838   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.0393   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -4.0502   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -4.2084   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -4.9167   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -5.4963   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -4.0310    3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -5.3850    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497   -3.5931    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -4.9054    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.3130   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.7897   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.9616   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4611   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    2.1567    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.9053    4.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -1.2991    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -2.8622   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -1.3054   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.2018   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.3726   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.1130   -4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.9855   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    3.0843    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    5.2180   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    4.9667   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    4.6875   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    7.1099   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    5.0637    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    6.3045    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    3.8435    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    4.2066    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.8933    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.1173    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -2.0825   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -1.5696   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526   -4.3385   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -5.1701   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -5.8031   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -4.7876   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 25  7  1  0
 36 27  1  0
 22 11  1  0
 20 13  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   14                                                       
CONECT    3    9   16                                                       
CONECT    4   10   12                                                       
CONECT    5   10   15                                                       
CONECT    6   11   13                                                       
CONECT    7   17   28                                                       
CONECT    8   18   29                                                       
CONECT    9    1    3   25                                                  
CONECT   10    4    5   30                                                  
CONECT   11    6   12   15                                                  
CONECT   12    4   11   31                                                  
CONECT   13    6   25   32                                                  
CONECT   14    2   16   40                                                  
CONECT   15    5   11   39                                                  
CONECT   16    3   14   41                                                  
CONECT   17    7   19   42                                                  
CONECT   18    8   20   43                                                  
CONECT   19   17   21   33                                                  
CONECT   20   18   22   34                                                  
CONECT   21   19   23   35                                                  
CONECT   22   20   24   36                                                  
CONECT   23   21   26   37                                                  
CONECT   24   22   27   38                                                  
CONECT   25    9   13   39                                                  
CONECT   26   23   40   42                                                  
CONECT   27   24   41   43                                                  
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   15   25                                                       
CONECT   40   14   26                                                       
CONECT   41   16   27                                                       
CONECT   42   17   26                                                       
CONECT   43   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0037950
HETATM    1  O1  UNL     1      -3.680  -3.994   2.868  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.276  -4.385   1.668  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.183  -4.291   0.591  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.769  -3.003   0.558  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.251  -2.563  -0.659  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.735  -1.295  -0.513  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.459  -0.892  -0.819  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.487  -1.739  -1.326  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.755  -1.226  -1.602  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.084   0.083  -1.388  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.415   0.657  -1.681  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.910   1.375  -0.539  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.543   0.645   0.457  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.593   1.187   1.759  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.216   0.466   2.733  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.259   1.013   4.020  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.787  -0.754   2.488  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.728  -1.274   1.198  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.300  -2.505   0.929  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.096  -0.562   0.168  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.059  -1.148  -1.177  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.444  -0.268  -2.210  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.953  -0.977  -3.286  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.102   0.945  -0.867  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.146   0.475  -0.586  1.00  0.00           C  
HETATM   26  O8  UNL     1      -1.131   1.288  -0.075  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.042   2.628   0.222  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.987   3.360  -0.525  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.767   4.713  -0.448  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.696   5.209  -1.393  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.593   6.590  -1.194  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.488   5.102   0.988  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.917   6.378   1.290  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.159   4.055   1.857  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.320   4.463   3.162  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.356   2.783   1.719  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.151   2.891   2.387  1.00  0.00           O  
HETATM   38  C25 UNL     1      -3.471  -2.584  -1.602  1.00  0.00           C  
HETATM   39  O14 UNL     1      -4.582  -2.039  -0.989  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.715  -4.050  -1.865  1.00  0.00           C  
HETATM   41  O15 UNL     1      -4.950  -4.208  -2.538  1.00  0.00           O  
HETATM   42  C27 UNL     1      -3.621  -4.917  -0.667  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.898  -5.496  -0.464  1.00  0.00           O  
HETATM   44  H1  UNL     1      -4.422  -4.031   3.552  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.714  -5.385   1.707  1.00  0.00           H  
HETATM   46  H3  UNL     1      -5.050  -3.593   1.451  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.336  -4.905   1.021  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.573  -3.313  -1.056  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.267  -2.790  -1.512  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.443  -1.962  -1.991  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.247   1.461  -2.456  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.135   2.157   1.938  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.852   1.905   4.242  1.00  0.00           H  
HETATM   54  H11 UNL     1       6.273  -1.299   3.283  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.245  -2.862  -0.013  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.142  -1.305  -1.468  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.662  -2.202  -1.172  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.281   0.373  -2.663  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.628  -1.113  -4.004  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.387   1.985  -0.703  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.074   3.084   0.018  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.724   5.218  -0.737  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.028   4.967  -2.414  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.242   4.687  -1.203  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.962   7.110  -1.955  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.391   5.064   1.125  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.557   6.305   2.054  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.151   3.843   1.363  1.00  0.00           H  
HETATM   69  H26 UNL     1      -3.251   4.207   3.430  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.908   1.893   2.087  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.002   2.117   2.966  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.206  -2.083  -2.555  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.366  -1.570  -0.133  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.953  -4.339  -2.650  1.00  0.00           H  
HETATM   75  H32 UNL     1      -4.960  -5.170  -2.824  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.974  -5.803  -0.942  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.591  -4.788  -0.433  1.00  0.00           H  
CONECT    1    2   44
CONECT    2    3   45   46
CONECT    3    4   42   47
CONECT    4    5
CONECT    5    6   38   48
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   24
CONECT   11   12   22   51
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   52
CONECT   15   16   17   17
CONECT   16   53
CONECT   17   18   54
CONECT   18   19   20   20
CONECT   19   55
CONECT   20   21
CONECT   21   22   56   57
CONECT   22   23   58
CONECT   23   59
CONECT   24   25   25   60
CONECT   25   26
CONECT   26   27
CONECT   27   28   36   61
CONECT   28   29
CONECT   29   30   32   62
CONECT   30   31   63   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   70
CONECT   37   71
CONECT   38   39   40   72
CONECT   39   73
CONECT   40   41   42   74
CONECT   41   75
CONECT   42   43   76
CONECT   43   77
END

HMDB0037950
     RDKit          3D
Catechin 3',4'-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.6798   -3.9943    2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -4.3853    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -4.2911    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.0027    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -2.5629   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2947   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.8920   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.7393   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.2264   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0827   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    0.6571   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.3750   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.6451    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.1867    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.4656    2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.0133    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -0.7540    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -1.2737    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -2.5051    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.5615    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.1482   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.2678   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.9768   -3.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    0.9449   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.4747   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.2880   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.6279    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    3.3600   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    4.7133   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    5.2093   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    6.5900   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    5.1016    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    6.3779    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    4.0552    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.4629    3.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    2.7831    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    2.8913    2.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -2.5838   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.0393   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -4.0502   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -4.2084   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -4.9167   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -5.4963   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -4.0310    3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -5.3850    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497   -3.5931    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -4.9054    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.3130   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.7897   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.9616   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4611   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    2.1567    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.9053    4.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -1.2991    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -2.8622   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -1.3054   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.2018   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.3726   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.1130   -4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.9855   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    3.0843    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    5.2180   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    4.9667   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    4.6875   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    7.1099   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    5.0637    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    6.3045    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    3.8435    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    4.2066    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.8933    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.1173    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -2.0825   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -1.5696   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526   -4.3385   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -5.1701   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -5.8031   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -4.7876   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 25  7  1  0
 36 27  1  0
 22 11  1  0
 20 13  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Catechin 3',4'-di-O-beta-D-glucopyranoside	HMDB

Chemical Formula

C₂₇H₃₄O₁₆

Average Molecular Weight

614.5493

Monoisotopic Molecular Weight

614.18468504

IUPAC Name

2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

105330-55-0

SMILES

OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(25-13(32)6-11-12(31)4-10(30)5-15(11)39-25)3-16(14)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2

InChI Key

WEXDMQBFSBEMLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid-3p-o-glycoside
Flavonoid o-glycoside
Catechin
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037950)
Cytoplasm (HMDB: HMDB0037950)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037950)

Source

Exogenous

Food

Food (HMDB: HMDB0037950)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037950)

Not Available

Nutrient (HMDB: HMDB0037950)

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	6.91 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.29 m³·mol⁻¹	ChemAxon
Polarizability	59.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.54	31661259
DarkChem	[M-H]-	230.729	31661259
DeepCCS	[M+H]+	232.172	30932474
DeepCCS	[M-H]-	229.777	30932474
DeepCCS	[M-2H]-	262.827	30932474
DeepCCS	[M+Na]+	238.085	30932474
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	232.3	32859911
AllCCS	[M+NH4]+	234.4	32859911
AllCCS	[M+Na]+	234.7	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	230.5	32859911
AllCCS	[M+HCOO]-	233.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catechin 3',4'-diglucoside	OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O	5145.3	Standard polar	33892256
Catechin 3',4'-diglucoside	OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O	5404.6	Standard non polar	33892256
Catechin 3',4'-diglucoside	OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O	5815.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechin 3',4'-diglucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5541.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #10	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C1O	5571.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5581.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5542.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5581.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C1O	5571.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5580.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5611.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5582.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #8	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5561.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5580.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5463.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5449.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5463.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5444.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5451.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5443.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5434.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5459.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5470.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5441.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5449.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5444.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5472.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	5448.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #22	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5450.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5448.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5431.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5463.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5457.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #27	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5452.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5445.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	5431.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5451.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #30	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5438.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5431.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #32	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	5407.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #33	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5448.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #34	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	5484.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5477.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	5462.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #37	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5466.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #38	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5462.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #39	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5447.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5450.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #40	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5481.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #41	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5452.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5472.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5444.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5478.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5465.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5455.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5448.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5431.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5462.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5443.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #50	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5451.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #51	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5438.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #52	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	5466.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #53	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5457.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #54	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	5484.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #55	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5452.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5434.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5459.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5470.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5440.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5332.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5327.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #100	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5353.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #101	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5377.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #102	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5377.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5353.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #104	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5386.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #105	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5342.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #106	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	5311.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #107	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5393.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #108	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5366.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #109	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5410.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5314.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #110	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5310.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5343.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #112	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5305.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #113	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5353.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #114	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	5391.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #115	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5335.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #116	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	5316.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	5322.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	5280.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	5334.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5333.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #120	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C1)O2	5377.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #121	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5338.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #122	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5306.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #123	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5352.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #124	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	5393.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #125	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5386.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #126	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5341.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #127	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	5311.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #128	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5353.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #129	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5353.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5299.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #130	C[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5402.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #131	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5365.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #132	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5385.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #133	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5354.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #134	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5397.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #135	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5383.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #136	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	5364.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #137	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	5367.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #138	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	5334.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #139	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	5382.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5350.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #140	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5378.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #141	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5352.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #142	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5395.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #143	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5392.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #144	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5367.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #145	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5401.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #146	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5350.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #147	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5351.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #148	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5310.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #149	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5364.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5364.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #150	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5357.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #151	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5380.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #152	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5368.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #153	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5390.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #154	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5335.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #155	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5383.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #156	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5350.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #157	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5316.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #158	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5363.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #159	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5337.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5313.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #160	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5364.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #161	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5376.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #162	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5352.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #163	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	5377.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #164	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	5392.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #165	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5408.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5332.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5346.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5360.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5357.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5329.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5378.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5390.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5336.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5363.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5352.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5321.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5384.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5383.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5321.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5343.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5352.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5335.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5362.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5387.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5337.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5359.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5383.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5356.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5297.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5327.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5359.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5406.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5353.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5378.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5381.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5379.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5334.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5333.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5357.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5359.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5322.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5322.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5371.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5386.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5327.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5357.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5327.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5334.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5300.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5350.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #58	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5366.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5313.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5371.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5332.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5360.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #62	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5329.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #63	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5378.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #64	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5390.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5336.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5363.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5334.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5360.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5388.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5385.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5337.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5359.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5383.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5358.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5298.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5328.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5407.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5351.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5378.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5383.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5327.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5381.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5335.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #82	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	5351.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5377.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #84	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5343.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5385.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5357.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5382.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5368.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	5350.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5356.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	5354.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #91	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	5322.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #92	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	5366.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C1)O2	5337.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #94	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C1)O2	5365.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #95	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5364.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #96	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5338.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #97	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5377.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #98	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	5352.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,3TMS,isomer #99	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	5378.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5758.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C1O	5809.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5816.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5758.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5816.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C1O	5809.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5815.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5821.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5781.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5788.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5813.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5868.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5849.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5868.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5835.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5849.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5854.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5841.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5861.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5873.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5857.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5849.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5834.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5895.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C1)O2	5856.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5867.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5871.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5859.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5880.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5882.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5863.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5883.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C1)O2	5845.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5849.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5855.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5859.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5848.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	5865.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5899.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5898.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C1)O2	5862.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5874.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5880.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	5865.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5838.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	5890.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5876.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5894.9	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5883.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5897.6	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)=C3)OC2=C1	5888.0	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5852.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5856.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5844.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)=C1)O2	5861.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5853.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5867.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5855.3	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	5873.4	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5881.1	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5898.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5862.8	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5841.7	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5862.5	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5872.2	Semi standard non polar	33892256
Catechin 3',4'-diglucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5856.8	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 - Catechin 3',4'-diglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-2300290000-ab0584af72c412bfcab1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3',4'-diglucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	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 - Catechin 3',4'-diglucoside 10V, Positive-QTOF	splash10-000i-0220921000-f7bd5c1f5ea4edd52a78	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 20V, Positive-QTOF	splash10-000i-0490800000-2d920827ca3c6e1be359	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 40V, Positive-QTOF	splash10-000i-0490300000-326500659cce6b256271	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 10V, Negative-QTOF	splash10-0ik9-1402945000-1b61dd99fd0ea73e40eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 20V, Negative-QTOF	splash10-0ue9-0322920000-c24e0d26d1d946d5aa1c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 40V, Negative-QTOF	splash10-002r-4974400000-d0b5a56c37041b38f0d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 10V, Negative-QTOF	splash10-03di-0020629000-576d7c59a85aa686c302	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 20V, Negative-QTOF	splash10-0zfr-3100930000-8ef3acf2d0cbed82ecd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 40V, Negative-QTOF	splash10-0f7c-5292400000-d2535dbd4473ab340778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 10V, Positive-QTOF	splash10-0uy1-0100913000-e6e81a8c49c949813dcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 20V, Positive-QTOF	splash10-0f7a-0211951000-b4380447bc92ce997822	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3',4'-diglucoside 40V, Positive-QTOF	splash10-03xr-5210940000-7255bf2fe8ec6a98a269	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017121

KNApSAcK ID

C00008860

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73813320

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 Catechin 3',4'-diglucoside (HMDB0037950)

MOL for HMDB0037950 (Catechin 3',4'-diglucoside)

3D MOL for HMDB0037950 (Catechin 3',4'-diglucoside)

3D SDF for HMDB0037950 (Catechin 3',4'-diglucoside)

3D-SDF for HMDB0037950 (Catechin 3',4'-diglucoside)

PDB for HMDB0037950 (Catechin 3',4'-diglucoside)

3D PDB for HMDB0037950 (Catechin 3',4'-diglucoside)

SMILES for HMDB0037950 (Catechin 3',4'-diglucoside)

INCHI for HMDB0037950 (Catechin 3',4'-diglucoside)

Structure for HMDB0037950 (Catechin 3',4'-diglucoside)

3D Structure for HMDB0037950 (Catechin 3',4'-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra