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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:11 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039488

Secondary Accession Numbers

HMDB39488

Metabolite Identification

Common Name

Chrysophanol 8-gentiobioside

Description

Chrysophanol 8-gentiobioside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Chrysophanol 8-gentiobioside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make chrysophanol 8-gentiobioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysophanol 8-gentiobioside.

Structure

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

  Mrv0541 05061311112D          

 41 45  0  0  0  0            999 V2000
    4.2868    0.0000    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
    0.0000    0.0000    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    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
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    0.7145   -0.4125    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
    2.8579   -1.6500    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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    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
    0.0000   -6.6000    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
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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
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 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
M  END

HMDB0039488
     RDKit          3D
Chrysophanol 8-gentiobioside
 71 75  0  0  0  0  0  0  0  0999 V2000
    8.8444    3.1437    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    2.4483    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    3.1398    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    2.4800   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    3.1275   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.1620    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.4743    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    1.1385    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.9106    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -1.5718    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7160   -1.6915   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0824    1.1124   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2477    0.6328    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -3.3901    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 70  1  0
 38 71  1  0
M  END

  Mrv0541 05061311112D          

 41 45  0  0  0  0            999 V2000
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 29 12  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039488

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3

> <INCHI_KEY>
DFCJAHQKYCYICW-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.3168038229411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.5639069183333336

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90645660360173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.491374974339404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999992

> <JCHEM_REFRACTIVITY>
134.71169999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039488
     RDKit          3D
Chrysophanol 8-gentiobioside
 71 75  0  0  0  0  0  0  0  0999 V2000
    8.8444    3.1437    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    2.4483    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    3.1398    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    2.4800   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    3.1275   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.1620    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.4743    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    1.1385    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.9106    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -1.5718    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.5813    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.9063    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -3.5743    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -2.9554    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.5906   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.0093   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -0.4277   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.3124   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.5239   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   -1.2047    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.3805   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    0.0157    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.3664    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    1.8499    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938    1.2826    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    1.5182    3.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    1.8055    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    2.9674   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    0.6470   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    1.0627   -2.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -0.4504   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.3018   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -2.2157   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -3.4617   -1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -1.2521   -2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.6915   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -1.1772   -2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.6047   -3.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.9442    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.4665   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.1124   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    3.3537    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    4.1344    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    2.5684    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    4.1550   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    4.0941   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    0.6328    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -3.3901    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -4.6409    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -3.4248    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.6584   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -2.2469    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -2.1727    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.7714    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.4868    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.9530    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    1.8549    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    0.2335    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215    0.9470    4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    1.7367    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    3.7367   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    0.2204   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    1.7862   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -1.1058    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -1.8999   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.2993   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.7808   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.2538   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.5745   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -2.2420   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.0645   -4.1362 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
  8  2  1  0
 39 11  1  0
 40  6  1  0
 37 17  1  0
 31 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2   10                                                       
CONECT    4    2   13                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7   14   28                                                       
CONECT    8   15   38                                                       
CONECT    9    1    5    6                                                  
CONECT   10    3   17   18                                                  
CONECT   11    5   16   18                                                  
CONECT   12    6   16   29                                                  
CONECT   13    4   17   39                                                  
CONECT   14    7   19   40                                                  
CONECT   15    8   20   41                                                  
CONECT   16   11   12   21                                                  
CONECT   17   10   13   21                                                  
CONECT   18   10   11   30                                                  
CONECT   19   14   22   31                                                  
CONECT   20   15   23   32                                                  
CONECT   21   16   17   33                                                  
CONECT   22   19   24   34                                                  
CONECT   23   20   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   38   40                                                  
CONECT   27   25   39   41                                                  
CONECT   28    7                                                            
CONECT   29   12                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38    8   26                                                       
CONECT   39   13   27                                                       
CONECT   40   14   26                                                       
CONECT   41   15   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0039488
HETATM    1  C1  UNL     1       8.844   3.144   0.934  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.580   2.448   0.650  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.552   3.140   0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.381   2.480  -0.255  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.339   3.128  -0.890  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.220   1.162   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.252   0.474   0.755  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.429   1.138   1.017  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.109  -0.911   1.145  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.012  -1.572   1.729  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.827  -1.581   0.838  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.645  -2.906   1.186  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.488  -3.574   0.923  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.468  -2.955   0.306  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.571  -1.591  -0.088  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.582  -1.009  -0.680  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.607  -0.428  -1.267  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.587  -0.312  -0.496  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.175  -1.524  -0.235  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.415  -1.205   0.615  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.211  -0.380  -0.139  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.394   0.016   0.505  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.314   1.366   0.728  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.511   1.850   1.183  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.994   1.283   2.477  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.098   1.518   3.524  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.629   1.805   0.163  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.656   2.967  -0.618  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.465   0.647  -0.794  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.939   1.063  -2.027  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.612  -0.450  -0.224  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.295  -1.302  -1.308  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.650  -2.216  -1.510  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.097  -3.462  -1.669  1.00  0.00           O  
HETATM   35  C24 UNL     1      -1.251  -1.252  -2.638  1.00  0.00           C  
HETATM   36  O12 UNL     1      -1.716  -1.692  -3.856  1.00  0.00           O  
HETATM   37  C25 UNL     1       0.252  -1.177  -2.577  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.845  -0.605  -3.672  1.00  0.00           O  
HETATM   39  C26 UNL     1       3.787  -0.944   0.207  1.00  0.00           C  
HETATM   40  C27 UNL     1       3.976   0.467  -0.173  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.082   1.112  -0.747  1.00  0.00           O  
HETATM   42  H1  UNL     1       8.978   3.354   2.011  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.878   4.134   0.411  1.00  0.00           H  
HETATM   44  H3  UNL     1       9.702   2.568   0.517  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.721   4.155  -0.258  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.411   4.094  -1.177  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.248   0.633   1.515  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.462  -3.390   1.677  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.378  -4.641   1.218  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.514  -3.425   0.061  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.729   0.658  -1.612  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.555  -2.247   0.309  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.933  -2.173   0.859  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.106  -0.771   1.586  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.349  -0.487   1.517  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.344   2.953   1.378  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.933   1.855   2.736  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.282   0.234   2.437  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.321   0.947   4.300  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.620   1.737   0.657  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.902   3.737  -0.051  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.467   0.220  -1.011  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.272   1.786  -1.910  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.235  -1.106   0.452  1.00  0.00           H  
HETATM   65  H24 UNL     1      -6.069  -1.900  -1.508  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.751  -2.299  -1.555  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.787  -3.781  -0.773  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.658  -0.254  -2.347  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.186  -2.574  -3.778  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.612  -2.242  -2.498  1.00  0.00           H  
HETATM   71  H30 UNL     1       0.299   0.065  -4.136  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    8
CONECT    3    4   45
CONECT    4    5    6    6
CONECT    5   46
CONECT    6    7   40
CONECT    7    8    8    9
CONECT    8   47
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   14   15   50
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   37   51
CONECT   18   19
CONECT   19   20   33   52
CONECT   20   21   53   54
CONECT   21   22
CONECT   22   23   31   55
CONECT   23   24
CONECT   24   25   27   56
CONECT   25   26   57   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   31   62
CONECT   30   63
CONECT   31   32   64
CONECT   32   65
CONECT   33   34   35   66
CONECT   34   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   70
CONECT   38   71
CONECT   39   40
CONECT   40   41   41
END

HMDB0039488
     RDKit          3D
Chrysophanol 8-gentiobioside
 71 75  0  0  0  0  0  0  0  0999 V2000
    8.8444    3.1437    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    2.4483    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    3.1398    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    2.4800   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    3.1275   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.1620    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.4743    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    1.1385    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -0.9106    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -1.5718    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.5813    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.9063    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -3.5743    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -2.9554    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.5906   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.0093   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -0.4277   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.3124   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.5239   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   -1.2047    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.3805   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    0.0157    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.3664    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    1.8499    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938    1.2826    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    1.5182    3.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    1.8055    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    2.9674   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    0.6470   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    1.0627   -2.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -0.4504   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.3018   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -2.2157   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -3.4617   -1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -1.2521   -2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.6915   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -1.1772   -2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.6047   -3.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.9442    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.4665   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.1124   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    3.3537    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    4.1344    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    2.5684    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    4.1550   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    4.0941   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    0.6328    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -3.3901    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -4.6409    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -3.4248    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.6584   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -2.2469    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -2.1727    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.7714    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.4868    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.9530    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    1.8549    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    0.2335    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215    0.9470    4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    1.7367    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    3.7367   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    0.2204   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    1.7862   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -1.1058    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -1.8999   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.2993   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.7808   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.2538   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.5745   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -2.2420   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.0645   -4.1362 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
  8  2  1  0
 39 11  1  0
 40  6  1  0
 37 17  1  0
 31 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione

CAS Registry Number

54944-38-6

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3

InChI Key

DFCJAHQKYCYICW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039488)
Cytoplasm (HMDB: HMDB0039488)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039488)

Source

Exogenous

Exogenous (HMDB: HMDB0039488)

Food

Food (HMDB: HMDB0039488)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039488)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.54 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-0.56	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.71 m³·mol⁻¹	ChemAxon
Polarizability	56.32 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]+	231.052	31661259
DarkChem	[M-H]-	224.643	31661259
DeepCCS	[M+H]+	219.661	30932474
DeepCCS	[M-H]-	217.265	30932474
DeepCCS	[M-2H]-	250.15	30932474
DeepCCS	[M+Na]+	225.573	30932474
AllCCS	[M+H]+	227.5	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	223.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysophanol 8-gentiobioside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	4962.2	Standard polar	33892256
Chrysophanol 8-gentiobioside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	4577.8	Standard non polar	33892256
Chrysophanol 8-gentiobioside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	5187.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysophanol 8-gentiobioside,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4930.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4906.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4876.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4828.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4857.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4884.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4865.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4900.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4794.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4757.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4764.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4746.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4779.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4719.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4722.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4759.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4735.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4777.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4731.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4793.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4703.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4687.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4720.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4743.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4707.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4763.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #26	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4758.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #27	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4790.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #28	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4784.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4727.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4771.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4801.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4778.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4821.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4776.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4722.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4648.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4637.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4697.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4623.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4598.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4567.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4621.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4638.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4604.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4668.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4655.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4586.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4702.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4688.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4616.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4651.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4660.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4633.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #26	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4683.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #27	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4626.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #28	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4595.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #29	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4563.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4632.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #30	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4619.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #31	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4639.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #32	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4611.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #33	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4665.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #34	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4629.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #35	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4679.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #36	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4659.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #37	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4637.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #38	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4616.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #39	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4577.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4639.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #40	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4635.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #41	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4623.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #42	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4587.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #43	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4644.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #44	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4647.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #45	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4698.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #46	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4675.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #47	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4628.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #48	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4590.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #49	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4647.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4616.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #50	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4586.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #51	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4632.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #52	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4611.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #53	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4619.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #54	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4669.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #55	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4650.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #56	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4735.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4671.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4614.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4622.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4671.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4532.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4544.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4516.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4574.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4557.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4597.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4586.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4561.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4536.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4495.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4562.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4572.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4546.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4508.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4571.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4581.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4624.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4609.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4542.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #27	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4504.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4566.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #29	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4504.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4568.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4542.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #31	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4527.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #32	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4546.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4586.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4574.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4657.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #36	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4616.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #37	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4540.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #38	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4499.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #39	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4565.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4543.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #40	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4584.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #41	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4552.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #42	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4605.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #43	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4568.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #44	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4615.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #45	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4596.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #46	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4548.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #47	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4512.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #48	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4572.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #49	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4497.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4595.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #50	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4547.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #51	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4524.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #52	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4544.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #53	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4586.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #54	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4570.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #55	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4634.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #56	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4560.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #57	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4518.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #58	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4581.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #59	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4516.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4541.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #60	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4570.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #61	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4546.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #62	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4531.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #63	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4576.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #64	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4561.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #65	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4653.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #66	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4526.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #67	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4577.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #68	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4557.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #69	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4576.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4505.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #70	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4617.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4483.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4529.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5105.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5099.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5112.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5069.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5085.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5109.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5098.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,1TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5125.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5184.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5136.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5155.2	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5149.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5171.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5134.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5131.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5174.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5162.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5187.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5144.0	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5204.5	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5118.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5115.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5128.9	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5131.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5117.7	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5147.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #26	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5177.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #27	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5198.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #28	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5198.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5148.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5160.3	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5202.1	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5191.4	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5218.8	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5162.6	Semi standard non polar	33892256
Chrysophanol 8-gentiobioside,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5128.4	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 - Chrysophanol 8-gentiobioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3632190000-04f9c83dbe39f989fc7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (1 TMS) - 70eV, Positive	splash10-001r-5721139000-c60e60d1cfa61bb528ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS ("Chrysophanol 8-gentiobioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-gentiobioside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Chrysophanol 8-gentiobioside 10V, Positive-QTOF	splash10-0bt9-0191080000-5edcd362cc1122b9b4a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 20V, Positive-QTOF	splash10-0a4i-0291100000-06ff2ab654a062acb9a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 40V, Positive-QTOF	splash10-0a4i-1590000000-e7458306a41f336b0229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 10V, Negative-QTOF	splash10-0fb9-2581190000-a35ac445dcdeb71d20db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 20V, Negative-QTOF	splash10-0udi-2490020000-844563a748647b54529f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 40V, Negative-QTOF	splash10-0udi-2390000000-4e20eef9a45df76a2447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 10V, Positive-QTOF	splash10-0a4i-0090000000-61a00de4d7e65428c82c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 20V, Positive-QTOF	splash10-0a4i-0391110000-dc5e3306ca005c90c129	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 40V, Positive-QTOF	splash10-0a4j-4690200000-074beb930eb2a918c316	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 10V, Negative-QTOF	splash10-0udi-0090040000-e7110d9bb5c6a85c006f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 20V, Negative-QTOF	splash10-0udi-4090530000-d70319d5dbd774ddb76e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-gentiobioside 40V, Negative-QTOF	splash10-0zfr-6291010000-fa20c46e9f1258f5e64d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB019094

KNApSAcK ID

C00054111

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

131752659

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 Chrysophanol 8-gentiobioside (HMDB0039488)

MOL for HMDB0039488 (Chrysophanol 8-gentiobioside)

3D MOL for HMDB0039488 (Chrysophanol 8-gentiobioside)

3D SDF for HMDB0039488 (Chrysophanol 8-gentiobioside)

3D-SDF for HMDB0039488 (Chrysophanol 8-gentiobioside)

PDB for HMDB0039488 (Chrysophanol 8-gentiobioside)

3D PDB for HMDB0039488 (Chrysophanol 8-gentiobioside)

SMILES for HMDB0039488 (Chrysophanol 8-gentiobioside)

INCHI for HMDB0039488 (Chrysophanol 8-gentiobioside)

Structure for HMDB0039488 (Chrysophanol 8-gentiobioside)

3D Structure for HMDB0039488 (Chrysophanol 8-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra