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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:40 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039211

Secondary Accession Numbers

HMDB39211

Metabolite Identification

Common Name

1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside

Description

1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-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. 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside has been detected, but not quantified in, fruits. This could make 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside.

Structure

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


  Mrv0541 05061310562D          

 34 37  0  0  0  0            999 V2000
    5.7158    2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.0013    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32  2  1  0  0  0  0
 32 10  1  0  0  0  0
 33  9  1  0  0  0  0
 33 22  1  0  0  0  0
 34 11  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039211
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.9211    5.0537    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    4.5350   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    3.1625   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    2.2366    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.8464    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.0513    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.7575    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.2279    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.6685    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.1634    3.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    2.0902    3.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -0.0690    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.7760    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.4477    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.0460   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.2645    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -2.5748    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.4415   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.4008   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.7398   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.7276   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9614   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.7797   -2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.4760   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.8613   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -2.1965   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -2.5358   -2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -3.1351   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -4.5550   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -2.7849   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.7628   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4370   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.9774   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.8097   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    6.1354   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    4.7026    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    4.6005   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.5722    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.7249    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.4994    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.3384    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.6396    4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    2.8065    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9286    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.2823    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    0.5389   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.3896   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.2823   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -3.2030   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    3.7730   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -0.1020   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.5094   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -4.6451   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -4.8643   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -5.1684   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.7873   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 20  3  1  0
 32 24  1  0
 16  7  1  0
 33 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  1  0
M  END


  Mrv0541 05061310562D          

 34 37  0  0  0  0            999 V2000
    5.7158    2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.0013    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32  2  1  0  0  0  0
 32 10  1  0  0  0  0
 33  9  1  0  0  0  0
 33 22  1  0  0  0  0
 34 11  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039211

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-6-8(24)3-7-12(15(6)25)19(29)13-9(4-10(32-2)17(27)14(13)16(7)26)33-22-21(31)20(30)18(28)11(5-23)34-22/h3-4,11,18,20-25,27-28,30-31H,5H2,1-2H3

> <INCHI_KEY>
VAYMARBXYQUXAO-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.79894366245908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.0921268183333332

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.095008030005179

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.818531822159627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462809162

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999994

> <JCHEM_REFRACTIVITY>
112.72339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039211
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.9211    5.0537    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    4.5350   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    3.1625   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    2.2366    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.8464    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.0513    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.7575    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.2279    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.6685    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.1634    3.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    2.0902    3.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -0.0690    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.7760    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.4477    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.0460   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.2645    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -2.5748    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.4415   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.4008   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.7398   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.7276   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9614   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.7797   -2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.4760   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.8613   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -2.1965   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -2.5358   -2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -3.1351   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -4.5550   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -2.7849   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.7628   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4370   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.9774   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.8097   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    6.1354   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    4.7026    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    4.6005   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.5722    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.7249    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.4994    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.3384    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.6396    4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    2.8065    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9286    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.2823    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    0.5389   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.3896   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.2823   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -3.2030   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    3.7730   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -0.1020   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.5094   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -4.6451   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -4.8643   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -5.1684   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.7873   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 20  3  1  0
 32 24  1  0
 16  7  1  0
 33 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  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      10.669   4.620   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   32                                                            
CONECT    3    7    8                                                       
CONECT    4    9   10                                                       
CONECT    5   11   23                                                       
CONECT    6    1    8   15                                                  
CONECT    7    3   12   16                                                  
CONECT    8    3    6   24                                                  
CONECT    9    4   13   33                                                  
CONECT   10    4   17   32                                                  
CONECT   11    5   18   34                                                  
CONECT   12    7   15   19                                                  
CONECT   13    9   14   19                                                  
CONECT   14   13   16   17                                                  
CONECT   15    6   12   25                                                  
CONECT   16    7   14   26                                                  
CONECT   17   10   14   27                                                  
CONECT   18   11   20   28                                                  
CONECT   19   12   13   29                                                  
CONECT   20   18   21   30                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   33   34                                                  
CONECT   23    5                                                            
CONECT   24    8                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32    2   10                                                       
CONECT   33    9   22                                                       
CONECT   34   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0039211
HETATM    1  C1  UNL     1      -0.921   5.054   0.015  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.264   4.535  -0.510  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.564   3.163  -0.490  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.273   2.237   0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.007   0.846   0.064  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.860   0.051   0.583  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.734  -0.757   1.108  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.276  -0.228   2.276  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.272   0.669   2.111  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.681   1.163   3.498  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.704   2.090   3.311  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.494  -0.069   1.557  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.597   0.776   1.457  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.038  -0.448   0.140  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.119  -1.046  -0.470  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.809  -1.265   0.158  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.163  -2.575   0.468  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.223   0.442  -0.484  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.085   1.401  -1.022  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.781   2.740  -1.036  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.580   3.728  -1.545  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.347   0.961  -1.594  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.164   1.780  -2.093  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.661  -0.476  -1.582  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.879  -0.861  -2.140  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.236  -2.196  -2.161  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.451  -2.536  -2.724  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.399  -3.135  -1.639  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.831  -4.555  -1.690  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.160  -2.785  -1.066  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.372  -3.763  -0.563  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.825  -1.437  -1.057  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.567  -0.977  -0.489  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.788  -1.810  -0.010  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.006   6.135  -0.086  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.053   4.703   1.069  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.783   4.601  -0.552  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.209   2.572   0.450  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.266  -1.725   1.482  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.099   1.499   1.422  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.094   0.338   4.107  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.859   1.640   4.043  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.385   2.807   2.677  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.787  -0.929   2.151  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.602   1.282   0.589  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.877   0.539  -0.377  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.863  -1.390  -1.386  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.353  -1.282  -0.851  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.984  -3.203  -0.267  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.423   3.773  -1.986  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.512  -0.102  -2.541  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.716  -3.509  -2.740  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.764  -4.645  -1.105  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.008  -4.864  -2.739  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.042  -5.168  -1.194  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.513  -3.787  -0.135  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   38
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   39
CONECT    8    9
CONECT    9   10   12   40
CONECT   10   11   41   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   16   46
CONECT   15   47
CONECT   16   17   48
CONECT   17   49
CONECT   18   19   33
CONECT   19   20   20   22
CONECT   20   21
CONECT   21   50
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   51
CONECT   26   27   28   28
CONECT   27   52
CONECT   28   29   30
CONECT   29   53   54   55
CONECT   30   31   32   32
CONECT   31   56
CONECT   32   33
CONECT   33   34   34
END

HMDB0039211
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.9211    5.0537    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    4.5350   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    3.1625   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    2.2366    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.8464    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.0513    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.7575    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.2279    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.6685    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.1634    3.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    2.0902    3.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -0.0690    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.7760    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.4477    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.0460   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.2645    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -2.5748    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.4415   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.4008   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.7398   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.7276   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9614   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.7797   -2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.4760   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.8613   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -2.1965   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -2.5358   -2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -3.1351   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -4.5550   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -2.7849   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.7628   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4370   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.9774   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.8097   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    6.1354   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    4.7026    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    4.6005   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.5722    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.7249    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.4994    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.3384    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.6396    4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    2.8065    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9286    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.2823    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    0.5389   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.3896   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.2823   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -3.2030   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    3.7730   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -0.1020   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.5094   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -4.6451   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -4.8643   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -5.1684   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.7873   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 20  3  1  0
 32 24  1  0
 16  7  1  0
 33 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methoxy-4-phenylpyridinium iodide	HMDB
Pyridinium, 1-methoxy-4-phenyl-, iodide	HMDB
Pyridinium, 1-methoxy-4-phenyl-, iodide (1:1)	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

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

Traditional Name

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

CAS Registry Number

101508-15-0

SMILES

COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C22H22O12/c1-6-8(24)3-7-12(15(6)25)19(29)13-9(4-10(32-2)17(27)14(13)16(7)26)33-22-21(31)20(30)18(28)11(5-23)34-22/h3-4,11,18,20-25,27-28,30-31H,5H2,1-2H3

InChI Key

VAYMARBXYQUXAO-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
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary 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: HMDB0039211)
Cytoplasm (HMDB: HMDB0039211)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039211)

Source

Exogenous

Food

Food (HMDB: HMDB0039211)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039211)

Not Available

Nutrient (HMDB: HMDB0039211)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 - 256 °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	3.48 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.09	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.72 m³·mol⁻¹	ChemAxon
Polarizability	45.8 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]+	210.215	31661259
DarkChem	[M-H]-	206.679	31661259
DeepCCS	[M+H]+	207.245	30932474
DeepCCS	[M-H]-	204.849	30932474
DeepCCS	[M-2H]-	237.733	30932474
DeepCCS	[M+Na]+	213.158	30932474
AllCCS	[M+H]+	207.1	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside	COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	5180.3	Standard polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside	COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3917.8	Standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside	COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4393.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	4156.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4137.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4178.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4144.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4131.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4123.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4131.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3990.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3982.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #11	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4029.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4016.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4015.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4008.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	4002.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4020.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3997.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4017.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4008.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	4013.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4003.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4025.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3993.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	4012.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	4019.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3979.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3970.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3981.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3960.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3901.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3911.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #11	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3862.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3830.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3874.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3873.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3860.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3881.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3848.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3880.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3865.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3868.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3857.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3867.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3879.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #23	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3871.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #24	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3853.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #25	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3865.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #26	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3885.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #27	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3865.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #28	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3880.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #29	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3871.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3901.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #30	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3871.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3894.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #32	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3904.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #33	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3980.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #34	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3917.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #35	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3943.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3857.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3844.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3888.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3899.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3888.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3874.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3844.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3761.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3865.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #12	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3798.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3796.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3810.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #15	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3814.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #16	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3797.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #17	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3809.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #18	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3814.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #19	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3774.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3785.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #21	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3822.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #22	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3879.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #23	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3789.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #24	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3824.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #25	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3771.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #26	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3794.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #27	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3833.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #28	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3779.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #29	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3795.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3802.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #30	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3788.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #31	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3802.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #32	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3870.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #33	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3810.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #34	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3813.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #35	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3949.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3807.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3851.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3782.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3762.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3807.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3817.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3875.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3748.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3780.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #12	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3804.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3749.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3770.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3758.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3848.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3758.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3801.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3763.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3771.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3757.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #21	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3824.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3771.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3820.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3822.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3742.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3778.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	3780.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	3736.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4378.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4374.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4398.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4381.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4400.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4392.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4389.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4438.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4431.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4495.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4449.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4476.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4466.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4452.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4442.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4442.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4445.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4453.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4449.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4453.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4471.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4439.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4436.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4472.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4441.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4423.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4444.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4428.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4550.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4565.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4564.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4519.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4557.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4530.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4578.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4522.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4520.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4530.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4543.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4548.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4520.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4528.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4589.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #23	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	4542.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #24	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4572.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #25	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4564.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #26	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4550.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #27	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4553.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #28	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4548.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #29	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4547.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4554.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #30	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4558.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	4566.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #32	COC1=CC(OC2OC(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)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4566.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #33	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4612.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #34	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4575.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #35	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	4574.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4549.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4507.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4545.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4553.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4582.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4547.0	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 - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9303700000-13319050dfee7d6568da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-057i-2331029000-6ebb644cbe9e2224ee73	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-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 - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 10V, Positive-QTOF	splash10-02vj-0137900000-76aa4e9232f5a90e17e3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 20V, Positive-QTOF	splash10-014j-0879100000-e2521ea3a1972ef1428e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 40V, Positive-QTOF	splash10-0fr2-3596000000-a47b529faa05134be609	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 10V, Negative-QTOF	splash10-00or-1215900000-df614bb7132b46372811	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 20V, Negative-QTOF	splash10-014i-1269300000-0a63ad0013a89b321ed2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 40V, Negative-QTOF	splash10-00ke-3194000000-9e63799458fe8482deee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 10V, Negative-QTOF	splash10-004i-0000900000-fb9c3806532ee9ca56be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 20V, Negative-QTOF	splash10-00or-1037900000-2377ba8f6ba479824802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 40V, Negative-QTOF	splash10-05r1-5094400000-da5df5f937970590878d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 10V, Positive-QTOF	splash10-00or-0007900000-4f1552621a2480a0cd39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 20V, Positive-QTOF	splash10-014i-0019300000-bd56feca7d3a7bfaab76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside 40V, Positive-QTOF	splash10-016u-4119100000-fb66bc4b95b9bfc6d3cf	2021-09-22	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

FDB018742

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

131752578

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 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside (HMDB0039211)

MOL for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

3D MOL for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

3D SDF for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

3D-SDF for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

PDB for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

3D PDB for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

SMILES for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

INCHI for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

Structure for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

3D Structure for HMDB0039211 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra