Hmdb loader

Showing metabocard for Isobiflorin 6''-gallate (HMDB0040633)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:11:46 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040633
Secondary Accession Numbers
  • HMDB40633
Metabolite Identification
Common NameIsobiflorin 6''-gallate
DescriptionIsobiflorin 6''-gallate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Isobiflorin 6''-gallate has been detected, but not quantified in, herbs and spices. This could make isobiflorin 6''-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isobiflorin 6''-gallate.
Structure
Data?1563863570
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040633 (Isobiflorin 6''-gallate)


  Mrv0541 05061312002D          

 36 39  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15 10  1  0  0  0  0
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 35  7  1  0  0  0  0
 35 21  1  0  0  0  0
 36 14  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040633 (Isobiflorin 6''-gallate)

HMDB0040633
     RDKit          3D
Isobiflorin 6''-gallate
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.9860    3.2810   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.8180    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    1.2460    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -0.1097    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413   -0.6601    1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -0.8995    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -2.2680    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -2.8729    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -2.9925    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -2.3730    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -3.1377   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.9815   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.4273   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.5539    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -0.3113    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.2193    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    0.0482    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -0.8033    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.8613    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -0.4512    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.7142    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.0774    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    2.2487    1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730    0.2777   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.6165   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.8811   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -1.6743   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -1.2608   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.9920   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    1.0007   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.2127   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    0.2664   -2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.0054   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.8732    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -0.2748    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    1.0071   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    3.4301   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1839    1.8967    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.8742    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -4.0614    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -4.1228    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.0507   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.1757   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.6635    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.0873    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.3685    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766    2.8853    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3217    1.4521    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -2.5216   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.1650   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5252    1.4023    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
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 12 35  2  0
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 36  2  1  0
 35  6  1  0
 33 13  1  0
 28 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  8 41  1  0
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 11 43  1  0
 13 44  1  0
 15 45  1  0
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 16 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
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 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END
Download

3D SDF for HMDB0040633 (Isobiflorin 6''-gallate)


  Mrv0541 05061312002D          

 36 39  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
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 17 13  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
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 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  2  0  0  0  0
 34  6  1  0  0  0  0
 34 23  1  0  0  0  0
 35  7  1  0  0  0  0
 35 21  1  0  0  0  0
 36 14  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040633

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3

> <INCHI_KEY>
LEHONRZMEVUGDI-UHFFFAOYSA-N

> <FORMULA>
C23H22O13

> <MOLECULAR_WEIGHT>
506.413

> <EXACT_MASS>
506.10604079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51167965063438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7417056046666667

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.085240264630158

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.211360398590464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645445872186233

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
119.95199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040633 (Isobiflorin 6''-gallate)

HMDB0040633
     RDKit          3D
Isobiflorin 6''-gallate
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.9860    3.2810   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.8180    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    1.2460    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -0.1097    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413   -0.6601    1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -0.8995    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -2.2680    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -2.8729    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -2.9925    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -2.3730    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -3.1377   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.9815   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.4273   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.5539    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -0.3113    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.2193    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    0.0482    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -0.8033    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.8613    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -0.4512    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.7142    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.0774    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    2.2487    1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730    0.2777   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.6165   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.8811   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -1.6743   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -1.2608   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.9920   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    1.0007   -0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.2127   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    0.2664   -2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.0054   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.8732    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -0.2748    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    1.0071   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    3.4301   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    3.6257    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    3.7772    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    1.8967    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -3.8742    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -4.0614    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -4.1228    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.0507   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.1757   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.6635    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.0873    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.3685    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766    2.8853    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3217    1.4521    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -2.5216   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.1650   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.8135    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.9482   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    2.2317   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.3552   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    1.2474   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.4023    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  2  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 13  1  0
 28 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END
Download

PDB for HMDB0040633 (Isobiflorin 6''-gallate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7    9                                                       
CONECT    3    8   12                                                       
CONECT    4    8   13                                                       
CONECT    5   10   11                                                       
CONECT    6   14   34                                                       
CONECT    7    1    2   35                                                  
CONECT    8    3    4   23                                                  
CONECT    9    2   15   24                                                  
CONECT   10    5   15   25                                                  
CONECT   11    5   16   26                                                  
CONECT   12    3   17   27                                                  
CONECT   13    4   17   28                                                  
CONECT   14    6   18   36                                                  
CONECT   15    9   10   21                                                  
CONECT   16   11   21   22                                                  
CONECT   17   12   13   29                                                  
CONECT   18   14   19   30                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   22   32                                                  
CONECT   21   15   16   35                                                  
CONECT   22   16   20   36                                                  
CONECT   23    8   33   34                                                  
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34    6   23                                                       
CONECT   35    7   21                                                       
CONECT   36   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END
Download

3D PDB for HMDB0040633 (Isobiflorin 6''-gallate)

COMPND    HMDB0040633
HETATM    1  C1  UNL     1      -4.986   3.281  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.135   1.818   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.336   1.246   0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.459  -0.110   0.695  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.541  -0.660   1.024  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.345  -0.900   0.518  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.378  -2.268   0.691  1.00  0.00           C  
HETATM    8  O2  UNL     1      -6.581  -2.873   1.057  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.226  -2.992   0.499  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.050  -2.373   0.139  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.904  -3.138  -0.047  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.015  -0.982  -0.038  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.703  -0.427  -0.413  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.783  -0.554   0.631  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.506  -0.311   0.255  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.357  -0.219   1.503  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.707   0.048   1.248  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.496  -0.803   0.502  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.032  -1.861   0.022  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.920  -0.451   0.270  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.428   0.714   0.804  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.738   1.077   0.610  1.00  0.00           C  
HETATM   23  O7  UNL     1       7.248   2.249   1.148  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.573   0.278  -0.127  1.00  0.00           C  
HETATM   25  O8  UNL     1       8.881   0.617  -0.335  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.068  -0.881  -0.659  1.00  0.00           C  
HETATM   27  O9  UNL     1       7.924  -1.674  -1.399  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.751  -1.261  -0.472  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.694   0.992  -0.486  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.999   1.001  -0.985  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.339   1.213  -1.544  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.277   0.266  -2.548  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.701   1.005  -0.843  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.658   1.873   0.248  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.153  -0.275   0.153  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.125   1.007  -0.007  1.00  0.00           O  
HETATM   37  H1  UNL     1      -4.744   3.430  -1.154  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.114   3.626   0.544  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.925   3.777   0.213  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.184   1.897   0.631  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.632  -3.874   1.191  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.243  -4.061   0.631  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.954  -4.123   0.084  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.308  -1.051  -1.245  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.868  -1.176  -0.355  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.949   0.664   2.076  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.203  -1.087   2.175  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.791   1.368   1.393  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.677   2.885   1.706  1.00  0.00           H  
HETATM   50  H14 UNL     1       9.322   1.452   0.024  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.593  -2.522  -1.799  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.369  -2.165  -0.890  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.567   1.813   0.263  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.971   0.948  -1.975  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.254   2.232  -1.927  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.459  -0.355  -2.429  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.511   1.247  -1.569  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.525   1.402   1.105  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   36
CONECT    3    4   40
CONECT    4    5    5    6
CONECT    6    7    7   35
CONECT    7    8    9
CONECT    8   41
CONECT    9   10   10   42
CONECT   10   11   12
CONECT   11   43
CONECT   12   13   35   35
CONECT   13   14   33   44
CONECT   14   15
CONECT   15   16   29   45
CONECT   16   17   46   47
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   28
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   25   26
CONECT   25   50
CONECT   26   27   28   28
CONECT   27   51
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   58
CONECT   35   36
END
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SMILES for HMDB0040633 (Isobiflorin 6''-gallate)

CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O
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INCHI for HMDB0040633 (Isobiflorin 6''-gallate)

InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isobiflorin 6''-gallic acidGenerator
[6-(5,7-Dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC23H22O13
Average Molecular Weight506.413
Monoisotopic Molecular Weight506.10604079
IUPAC Name[6-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Traditional Name[6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CAS Registry Number152041-17-3
SMILES
CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O
InChI Identifier
InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3
InChI KeyLEHONRZMEVUGDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid ester
  • Chromone
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid alkyl ester
  • C-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Dialkyl ether
  • Carboxylic acid derivative
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility506 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.84 g/LALOGPS
logP0.93ALOGPS
logP0.74ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.95 m³·mol⁻¹ChemAxon
Polarizability47.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+207.72230932474
DeepCCS[M-H]-205.32730932474
DeepCCS[M-2H]-238.2130932474
DeepCCS[M+Na]+214.2530932474
AllCCS[M+H]+215.032859911
AllCCS[M+H-H2O]+212.932859911
AllCCS[M+NH4]+216.932859911
AllCCS[M+Na]+217.532859911
AllCCS[M-H]-212.932859911
AllCCS[M+Na-2H]-214.032859911
AllCCS[M+HCOO]-215.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobiflorin 6''-gallateCC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O5955.9Standard polar33892256
Isobiflorin 6''-gallateCC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O4174.1Standard non polar33892256
Isobiflorin 6''-gallateCC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O4845.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isobiflorin 6''-gallate,1TMS,isomer #1CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14765.8Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #2CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O14759.1Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #3CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14740.3Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #4CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14786.0Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #5CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14731.7Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #6CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O14751.3Semi standard non polar33892256
Isobiflorin 6''-gallate,1TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O14763.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14680.3Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #10CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14611.8Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #11CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14623.4Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #12CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14594.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #13CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14632.1Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #14CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14613.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #15CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14632.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #16CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14618.6Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #17CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14662.0Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #18CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14639.0Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #19CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14626.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #2CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14647.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #20CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14618.9Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14598.8Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #22CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O14641.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #3CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14674.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #4CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14602.4Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #5CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14619.3Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #6CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14642.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #7CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14609.3Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O14659.0Semi standard non polar33892256
Isobiflorin 6''-gallate,2TMS,isomer #9CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O14619.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14448.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #10CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14436.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #11CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14433.0Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #12CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14469.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #13CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14480.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #14CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14468.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #15CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14457.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #16CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14434.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #17CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14428.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #18CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14418.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #19CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14471.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14498.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #20CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14468.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14462.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #22CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O14384.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #23CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14424.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #24CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14414.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #25CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14406.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #26CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14402.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #27CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14387.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #28CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14393.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #29CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14458.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14441.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #30CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14452.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #31CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14444.0Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #32CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14479.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #33CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14505.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #34CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14500.2Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #35CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14492.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #36CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14488.2Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #37CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14529.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #38CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14477.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #39CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14500.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14467.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #40CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14480.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #41CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14464.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14458.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14450.9Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #7CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14469.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #8CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14422.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TMS,isomer #9CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14449.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14275.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14271.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #11CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14265.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #12CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14255.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #13CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14312.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #14CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14313.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #15CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14304.0Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #16CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14331.2Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #17CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14285.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #18CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14266.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #19CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14274.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14247.7Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #20CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14265.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14248.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #22CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14257.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #23CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14297.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #24CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14308.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #25CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14293.1Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #26CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14355.0Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #27CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14334.5Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #28CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14336.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #29CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14344.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14265.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #30CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14341.7Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #31CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14331.0Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #32CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14320.2Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #33CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14323.4Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #34CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14311.4Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #35CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14388.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #36CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14224.4Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #37CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14295.2Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #38CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14224.9Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #39CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14277.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14249.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #40CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14269.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #41CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14263.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #42CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14254.7Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #43CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14259.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #44CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14249.6Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #45CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14357.7Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #46CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14359.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #47CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14367.8Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #48CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14429.2Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #49CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14421.3Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14259.2Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #50CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14362.1Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14338.4Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14300.5Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14290.1Semi standard non polar33892256
Isobiflorin 6''-gallate,4TMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14279.7Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C2O14204.4Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14147.2Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #11CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14216.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #12CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14213.5Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #13CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14206.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #14CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14201.7Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #15CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14199.7Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #16CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14183.5Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #17CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14196.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #18CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14197.8Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #19CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14181.4Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14151.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #20CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14246.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14214.5Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #22CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14213.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #23CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14211.4Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #24CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14188.9Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #25CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14196.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #26CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14180.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #27CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14189.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #28CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14198.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #29CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14182.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14220.7Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #30CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14242.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #31CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14274.9Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #32CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14277.8Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #33CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14258.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #34CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14289.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #35CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14280.9Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #36CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14191.8Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #37CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14192.3Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #38CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14185.6Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #39CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14229.5Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14147.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #40CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14223.6Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #41CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O14306.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C2O14156.9Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C2O14218.4Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C2O14157.1Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O14156.0Semi standard non polar33892256
Isobiflorin 6''-gallate,5TMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O14164.4Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #1CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15016.8Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #2CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O15037.1Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #3CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15003.1Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #4CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15044.8Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #5CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15013.2Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #6CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O14986.8Semi standard non polar33892256
Isobiflorin 6''-gallate,1TBDMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O14998.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15096.9Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #10CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15069.6Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #11CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15089.9Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #12CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15080.8Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #13CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15079.1Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #14CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15068.7Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #15CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15105.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #16CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15109.1Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #17CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15111.3Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #18CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15098.8Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #19CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15109.4Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #2CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15075.2Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #20CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15089.2Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15072.2Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #22CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2O15076.5Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #3CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15100.9Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #4CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15057.2Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #5CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15065.4Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #6CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15093.1Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #7CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15074.3Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O15099.9Semi standard non polar33892256
Isobiflorin 6''-gallate,2TBDMS,isomer #9CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O15075.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15111.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #10CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15099.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #11CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15087.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #12CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15120.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #13CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15106.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #14CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15125.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #15CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15114.0Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #16CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15074.0Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #17CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15092.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #18CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15081.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #19CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15104.2Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15162.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #20CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15118.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #21CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15112.2Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #22CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)=C2O15142.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #23CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15104.2Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #24CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15146.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #25CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15110.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #26CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15082.8Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #27CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15119.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #28CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15089.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #29CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15093.0Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15123.9Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #30CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15104.6Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #31CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15099.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #32CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15101.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #33CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15124.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #34CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15136.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #35CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15118.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #36CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15129.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #37CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15157.9Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #38CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15117.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #39CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15130.9Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15096.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #40CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O15122.4Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #41CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15107.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O15117.5Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O15105.3Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #7CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15143.7Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #8CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C2O15108.1Semi standard non polar33892256
Isobiflorin 6''-gallate,3TBDMS,isomer #9CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O15082.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0391200000-a51eb13ad94c7b0925ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (2 TMS) - 70eV, Positivesplash10-004r-0094014000-a3870718f8846a6518762017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_3_40) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_4_25) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_4_44) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_4_49) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_4_50) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_26) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_29) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_30) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_38) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_40) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TMS_5_41) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS (TBDMS_3_40) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobiflorin 6''-gallate GC-MS ("Isobiflorin 6''-gallate,3TMS,#40" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 10V, Positive-QTOFsplash10-052r-0807490000-3af7ebd5e0cc4c39fd762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 20V, Positive-QTOFsplash10-0f79-0937310000-a7a12052c49ec227ddd82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 40V, Positive-QTOFsplash10-0v00-1980100000-d9d802627a583b2c1cc72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 10V, Negative-QTOFsplash10-066r-0901140000-ea61dd68eada9e88f6382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 20V, Negative-QTOFsplash10-014i-0920100000-2cd2dd283a62df427d452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 40V, Negative-QTOFsplash10-016r-2910000000-ad1ebaebeb53f69584a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 10V, Negative-QTOFsplash10-0a4i-0200190000-fba2a5e67e34f058a6822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 20V, Negative-QTOFsplash10-0170-0964200000-410ead5655602fc486e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 40V, Negative-QTOFsplash10-00ou-1900200000-d11465934ca5d497f3962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 10V, Positive-QTOFsplash10-052r-0803590000-c51baa888d2fc1e56bcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 20V, Positive-QTOFsplash10-0k9l-0951420000-45a485d663cc2400f9912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobiflorin 6''-gallate 40V, Positive-QTOFsplash10-0pb9-0490100000-8bccb54c9d2efd03a7882021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020424
KNApSAcK IDNot Available
Chemspider ID35014985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752878
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .