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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:35 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032903

Secondary Accession Numbers

HMDB32903

Metabolite Identification

Common Name

1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside

Description

1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 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 1,2,6,8-tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside.

Structure

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


  Mrv0541 05061306472D          

 32 35  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    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
    0.0000   -4.1250    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
    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
   -0.7145   -3.7125    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
   -1.4289   -4.1250    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
    0.0000   -1.6500    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
   -2.1434   -2.8875    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0032903
     RDKit          3D
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.9206   -2.2127    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.5057    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -1.7026    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.0541    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.2299   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.0490   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.7578   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.7068   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.5246   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    0.4886    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.1225    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.3057    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.6078    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -0.8028    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    0.8780   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.5334   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.0924   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.2406   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.3927   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    2.7218   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.4111   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.1528   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.2232   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.8474   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.6764   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.6023   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.2098    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -0.4490    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.8280    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.5999    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2431    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.9953    2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5946    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5527    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -3.1041    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3376    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.3125   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.0843    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.1788   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.2938    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -1.4384    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -1.6939    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.7893    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    1.3372   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.2067   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    2.0355   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.4411   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    2.7560    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    2.0026   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948    1.0986   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.1579    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -1.4853    1.8336 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  8  2  1  0
 19 10  1  0
 30 23  1  0
 31  4  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
M  END


  Mrv0541 05061306472D          

 32 35  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    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
    0.0000   -4.1250    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
    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
   -0.7145   -3.7125    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
   -1.4289   -4.1250    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
    0.0000   -1.6500    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
   -2.1434   -2.8875    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032903

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3

> <INCHI_KEY>
RYQBZVIMEYASQP-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9153105751076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.2497980839999996

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.718667950581095

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.385411542435142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235609389

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
106.26019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032903
     RDKit          3D
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.9206   -2.2127    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.5057    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -1.7026    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.0541    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.2299   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.0490   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.7578   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.7068   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.5246   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    0.4886    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.1225    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.3057    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.6078    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -0.8028    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    0.8780   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.5334   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.0924   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.2406   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.3927   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    2.7218   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.4111   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.1528   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.2232   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.8474   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.6764   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.6023   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.2098    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -0.4490    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.8280    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.5999    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2431    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.9953    2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5946    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5527    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -3.1041    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3376    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.3125   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.0843    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.1788   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.2938    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -1.4384    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -1.6939    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.7893    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    1.3372   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.2067   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    2.0355   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.4411   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    2.7560    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    2.0026   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948    1.0986   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.1579    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -1.4853    1.8336 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  8  2  1  0
 19 10  1  0
 30 23  1  0
 31  4  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   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       2.667   0.000   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6    8                                                       
CONECT    3    7    9                                                       
CONECT    4    7   10                                                       
CONECT    5   11   22                                                       
CONECT    6    1    2   20                                                  
CONECT    7    3    4   23                                                  
CONECT    8    2   13   14                                                  
CONECT    9    3   12   14                                                  
CONECT   10    4   12   24                                                  
CONECT   11    5   15   31                                                  
CONECT   12    9   10   16                                                  
CONECT   13    8   16   17                                                  
CONECT   14    8    9   25                                                  
CONECT   15   11   18   26                                                  
CONECT   16   12   13   27                                                  
CONECT   17   13   20   28                                                  
CONECT   18   15   19   29                                                  
CONECT   19   18   21   30                                                  
CONECT   20    6   17   32                                                  
CONECT   21   19   31   32                                                  
CONECT   22    5                                                            
CONECT   23    7                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   11   21                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0032903
HETATM    1  C1  UNL     1      -0.921  -2.213   1.727  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.159  -1.506   0.989  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.459  -1.703   1.418  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.466  -1.054   0.744  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.195  -0.230  -0.330  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.879  -0.049  -0.740  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.597   0.758  -1.793  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.161  -0.707  -0.059  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.454  -0.525  -0.468  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.327   0.489   0.013  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.277  -0.122   0.773  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.505  -0.306   0.264  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.470  -0.608   1.395  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.762  -0.803   0.881  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.062   0.878  -0.498  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.316   0.533  -0.989  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.112   1.092  -1.659  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.505   2.241  -2.362  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.766   1.393  -1.053  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.845   2.722  -0.572  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.317   0.411  -0.978  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.105   1.153  -1.939  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.701   0.223  -0.549  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.777   0.847  -1.184  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.610   1.676  -2.248  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.073   0.602  -0.695  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.328  -0.210   0.360  1.00  0.00           C  
HETATM   28  O10 UNL     1       8.619  -0.449   0.841  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.276  -0.828   0.990  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.982  -0.600   0.524  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.844  -1.243   1.173  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.085  -1.995   2.151  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.716  -2.595   1.076  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.323  -1.553   2.542  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.500  -3.104   2.260  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.723  -2.338   2.252  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.016   1.312  -2.432  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.694   1.084   0.739  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.543  -1.179  -0.433  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.525   0.294   2.072  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.145  -1.438   2.028  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.765  -1.694   0.433  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.100   1.789   0.100  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.906   1.337  -1.116  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.091   0.207  -2.324  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.191   2.035  -3.037  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.051   1.441  -1.899  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.343   2.756   0.285  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.882   2.003  -2.759  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.895   1.099  -1.204  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.983   0.158   1.553  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.403  -1.485   1.834  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    8
CONECT    3    4   36
CONECT    4    5    5   31
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   37
CONECT    8    9
CONECT    9   10
CONECT   10   11   19   38
CONECT   11   12
CONECT   12   13   15   39
CONECT   13   14   40   41
CONECT   14   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47
CONECT   20   48
CONECT   21   22   22   23
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   28   29
CONECT   28   51
CONECT   29   30   30   52
CONECT   30   31
CONECT   31   32   32
END

HMDB0032903
     RDKit          3D
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.9206   -2.2127    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.5057    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -1.7026    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.0541    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.2299   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.0490   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.7578   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.7068   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.5246   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    0.4886    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.1225    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.3057    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.6078    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -0.8028    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    0.8780   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.5334   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.0924   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.2406   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.3927   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    2.7218   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.4111   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.1528   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.2232   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.8474   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.6764   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.6023   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.2098    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -0.4490    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.8280    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.5999    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2431    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.9953    2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5946    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5527    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -3.1041    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3376    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.3125   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.0843    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.1788   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.2938    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -1.4384    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -1.6939    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.7893    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    1.3372   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.2067   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    2.0355   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.4411   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    2.7560    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    2.0026   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948    1.0986   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.1579    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -1.4853    1.8336 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  8  2  1  0
 19 10  1  0
 30 23  1  0
 31  4  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3

InChI Key

RYQBZVIMEYASQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
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: HMDB0032903)
Cytoplasm (HMDB: HMDB0032903)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032903)

Source

Exogenous

Food

Food (HMDB: HMDB0032903)

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: HMDB0032903)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.06 g/L	ALOGPS
logP	0.7	ALOGPS
logP	1.25	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.26 m³·mol⁻¹	ChemAxon
Polarizability	42.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.069	31661259
DarkChem	[M-H]-	199.983	31661259
DeepCCS	[M+H]+	200.525	30932474
DeepCCS	[M-H]-	198.167	30932474
DeepCCS	[M-2H]-	231.414	30932474
DeepCCS	[M+Na]+	206.716	30932474
AllCCS	[M+H]+	201.5	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	203.6	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside	CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O	4894.1	Standard polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside	CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O	3888.9	Standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside	CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O	4246.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	3988.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4050.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4012.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4012.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4014.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	4090.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	4045.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3855.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3942.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3945.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3892.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3890.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3942.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3932.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3911.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3923.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3927.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3946.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3869.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3922.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	3963.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3861.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3863.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	3914.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	3924.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3910.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3900.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3903.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3800.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3790.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3787.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3784.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3827.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3802.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	3841.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3853.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3867.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3872.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3860.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3779.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3858.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3837.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #22	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3846.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #23	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3869.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #24	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3855.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #25	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3851.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #26	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3874.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #27	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3849.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #28	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3829.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #29	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3848.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3801.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #30	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3831.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #31	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3861.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #32	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3872.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #33	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3851.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #34	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3831.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #35	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3844.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3812.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3806.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3782.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3788.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3826.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3813.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3772.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3751.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3782.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3762.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3756.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3777.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3766.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3778.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3774.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3764.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3741.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3817.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3773.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3858.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #22	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3806.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #23	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3801.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #24	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3833.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #25	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3820.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #26	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3788.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #27	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3813.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #28	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3804.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #29	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3773.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3780.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #30	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3795.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #31	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3812.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #32	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3792.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #33	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3770.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #34	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3779.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #35	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3774.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3770.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3778.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3738.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3749.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3790.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,4TMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3778.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3793.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3733.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3758.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3742.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3717.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3732.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3724.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3815.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3793.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3745.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3777.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3742.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3746.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3742.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3778.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3774.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3726.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3749.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3743.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,5TMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3715.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3753.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3744.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3697.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3720.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3699.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3692.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,6TMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3745.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	4230.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4284.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4290.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4296.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4282.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	4296.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,1TBDMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	4262.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4324.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4375.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4392.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4378.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4382.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4369.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4403.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4401.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4352.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4401.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4357.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4322.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4385.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O	4383.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4316.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4307.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	4354.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	4367.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4374.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4378.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,2TBDMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4376.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4433.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #10	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4431.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #11	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4444.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #12	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4486.0	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #13	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4447.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #14	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4467.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #15	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	4516.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #16	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[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)C1O	4506.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #17	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4511.3	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #18	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4496.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #19	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4536.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4432.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #20	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4509.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #21	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4495.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #22	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4553.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #23	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4497.2	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #24	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4524.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #25	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4529.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #26	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4501.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #27	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4481.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #28	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4537.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #29	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4482.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #3	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4430.5	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #30	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4531.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #31	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4542.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #32	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4493.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #33	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4541.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #34	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4538.6	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #35	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4517.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #4	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4444.9	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #5	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4469.4	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #6	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4419.8	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #7	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4417.7	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #8	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4463.1	Semi standard non polar	33892256
1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside,3TBDMS,isomer #9	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4492.4	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 - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a9-9305600000-7ddcce47563338c78b3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0k92-2332039000-fabad08c5d09804ad99e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-000j-0190800000-8d1da09122855935e165	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-000i-0490100000-6abe270180f2b3a84681	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-00kr-2490000000-8445b4323f8024757688	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-000b-1151900000-e83b913c361152b6a74a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-000i-1190200000-4a8b442444547786b0bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-00kr-3290000000-92b5eb29ac17d3c9e7e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-000b-0040900000-69312de48e328f4c0e8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-000j-1075900000-b36b7809baa1bf3a269e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-00or-1090100000-74ae84be5a60eacd338e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-000b-0170900000-7d513c35070b441624a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-000j-2890200000-49ad603b4117e3b8e209	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-000b-9241000000-da75ff579a57cf8f66e1	2021-09-25	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

FDB010886

KNApSAcK ID

Not Available

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

131751347

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 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside (HMDB0032903)

MOL for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

3D MOL for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

3D SDF for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

3D-SDF for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

PDB for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

3D PDB for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

SMILES for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

INCHI for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

Structure for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

3D Structure for HMDB0032903 (1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra