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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:01 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029679

Secondary Accession Numbers

HMDB29679

Metabolite Identification

Common Name

1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside

Description

1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside.

Structure

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


  Mrv0541 02241209402D          

 31 34  0  0  0  0            999 V2000
    0.7150   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0029679
     RDKit          3D
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.4148   -1.8353   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.2800   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.4565   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.2640    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    0.4974    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.6927    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.4899    2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.0975    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.9219    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.5314    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.1540    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.0595    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    0.4872    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.8910   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0620   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4308   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.4041   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.9211   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.9663   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    2.4407   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    3.0384    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.2126   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.9618    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.0773    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -2.0924   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.8533    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    0.2460    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.8292   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.4216   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.2622   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.4775   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.7481   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    1.0863    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.3330    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    2.4516    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.7081    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.1045    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.9964   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.6155   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    2.5648   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    3.0059   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    3.8207    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.0309   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    0.4214    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.4180    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -1.8041   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7091    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0039    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.9701   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -3.0317   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.7036   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 11  3  1  0
 31 14  1  0
 26 17  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv0541 02241209402D          

 31 34  0  0  0  0            999 V2000
    0.7150   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029679

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2

> <INCHI_KEY>
KIZBWUUJNJEYCM-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.78424463586711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.07384242933333349

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19962804160011

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.225710655567365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9453149455851575

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.07309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029679
     RDKit          3D
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.4148   -1.8353   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.2800   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.4565   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.2640    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    0.4974    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.6927    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.4899    2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.0975    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.9219    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.5314    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.1540    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.0595    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    0.4872    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.8910   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0620   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4308   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.4041   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.9211   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.9663   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    2.4407   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    3.0384    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.2126   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.9618    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.0773    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -2.0924   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.8533    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    0.2460    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.8292   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.4216   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.2622   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.4775   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.7481   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    1.0863    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.3330    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    2.4516    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.7081    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.1045    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.9964   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.6155   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    2.5648   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    3.0059   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    3.8207    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.0309   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    0.4214    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.4180    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -1.8041   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7091    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0039    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.9701   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -3.0317   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.7036   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 11  3  1  0
 31 14  1  0
 26 17  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.335  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.335  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.335   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.335  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.335   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.335   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.002   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.334   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.003   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.334   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.002   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.002   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.002   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.002  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.334  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.002  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.334  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.003  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2    8   12                                                  
CONECT    8    5    7    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   18   21   23                                                  
CONECT   23   15   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    4   25   27                                                  
CONECT   27   26   29                                                       
CONECT   28    3   29                                                       
CONECT   29   27   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0029679
HETATM    1  O1  UNL     1       4.415  -1.835  -1.988  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.543  -1.280  -1.276  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.915  -0.456  -0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.256  -0.264   0.212  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.668   0.497   1.278  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.098   0.693   1.626  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.276   1.490   2.728  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.694   1.098   2.044  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.353   0.922   1.728  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.370   1.531   2.508  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.958   0.154   0.654  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.568  -0.059   0.284  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.671   0.487   0.982  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.169  -0.891  -0.878  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.167  -1.062  -1.187  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.072  -0.431  -0.374  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.443  -0.404  -0.415  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.880   0.921  -0.623  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.222   0.966  -0.955  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.613   2.441  -0.985  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.402   3.038   0.259  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.123   0.213  -0.056  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.570   0.962   1.040  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.589  -1.077   0.462  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.584  -2.092  -0.511  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.130  -0.853   0.849  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.133   0.246   1.720  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.548  -1.829  -2.259  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.442  -2.422  -3.015  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.776  -2.262  -2.721  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.141  -1.477  -1.626  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.991  -0.748  -0.410  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.633   1.086   0.718  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.507  -0.333   1.834  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.312   2.452   2.523  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.925   1.708   2.894  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.593   2.105   3.305  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.855  -0.996  -1.249  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.318   0.616  -2.013  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.691   2.565  -1.228  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.999   3.006  -1.718  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.806   3.821   0.216  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.061  -0.031  -0.638  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.329   0.421   1.427  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.195  -1.418   1.325  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.031  -1.804  -1.347  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.677  -1.709   1.335  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.987   0.004   2.649  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.613  -1.970  -2.512  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.173  -3.032  -3.865  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.589  -2.704  -3.280  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   11
CONECT    4    5   32
CONECT    5    6    8    8
CONECT    6    7   33   34
CONECT    7   35
CONECT    8    9   36
CONECT    9   10   11   11
CONECT   10   37
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   31
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
CONECT   28   29   29   49
CONECT   29   30   50
CONECT   30   31   31   51
END

HMDB0029679
     RDKit          3D
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.4148   -1.8353   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.2800   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.4565   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.2640    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    0.4974    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.6927    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.4899    2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.0975    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.9219    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.5314    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.1540    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.0595    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    0.4872    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.8910   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0620   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4308   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.4041   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.9211   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.9663   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    2.4407   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    3.0384    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.2126   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.9618    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.0773    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -2.0924   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.8533    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    0.2460    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.8292   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.4216   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.2622   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.4775   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.7481   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    1.0863    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.3330    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    2.4516    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.7081    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.1045    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.9964   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.6155   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    2.5648   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    3.0059   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    3.8207    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.0309   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    0.4214    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.4180    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -1.8041   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7091    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0039    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.9701   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -3.0317   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.7036   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 11  3  1  0
 31 14  1  0
 26 17  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

33037-46-6

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2

InChI Key

KIZBWUUJNJEYCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
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
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029679)
Cytoplasm (HMDB: HMDB0029679)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029679)

Source

Endogenous

Endogenous (HMDB: HMDB0029679)

Plant

Plant (HMDB: HMDB0029679)

Exogenous

Food

Food (HMDB: HMDB0029679)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 - 238 °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	2.22 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.074	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.07 m³·mol⁻¹	ChemAxon
Polarizability	41.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	200.421	31661259
DarkChem	[M-H]-	195.769	31661259
DeepCCS	[M+H]+	199.606	30932474
DeepCCS	[M-H]-	197.248	30932474
DeepCCS	[M-2H]-	230.716	30932474
DeepCCS	[M+Na]+	205.944	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O	4502.0	Standard polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O	3839.6	Standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O	4157.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O)C1O	3858.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	3886.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2=O	3884.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)OC(CO)C(O)C1O	3815.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C1O	3809.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C1O	3823.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O)C1O	3764.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2=O	3764.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2=O	3742.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2=O	3758.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C1O	3697.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)OC(CO)C(O)C1O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C1O[Si](C)(C)C	3694.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	3756.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O	3730.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O	3720.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C	3727.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	3797.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	3732.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3715.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3720.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	3687.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3665.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	3683.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3649.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3670.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3609.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3631.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3623.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2=O	3661.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2=O	3666.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2=O	3670.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O	3698.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3654.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O	3677.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C	3686.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	3653.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3631.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3659.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3679.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3696.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	3624.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3672.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3596.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3625.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3615.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3596.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2=O	3651.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3607.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3632.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3657.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3674.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3643.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3591.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3647.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3604.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	3581.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3621.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3593.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3658.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3624.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3584.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	3617.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O)C1O	4065.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4098.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2=O	4107.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)OC(CO)C(O)C1O	4073.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C1O	4072.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C1O	4090.0	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O)C1O	4211.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C1C2=O	4260.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C1C2=O	4233.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4241.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	4214.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4224.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	4205.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4201.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4195.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4187.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4195.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4255.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4218.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4206.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4199.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4346.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4337.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4378.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4369.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4361.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4316.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4322.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4338.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C1C2=O	4347.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4357.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4368.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4357.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4328.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4351.3	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4356.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4325.8	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4332.4	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4319.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4344.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4372.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4465.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3=O)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	4520.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4466.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4470.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4482.7	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4441.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4468.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4480.2	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4468.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4496.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4525.5	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4480.1	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(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)C4O)C=CC=C3C(=O)C2=C1	4466.6	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4511.9	Semi standard non polar	33892256
1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	4477.1	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 - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w90-6943800000-9e59a1200ac3483378ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4633139000-ad9f9af85ddf146dd333	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 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 - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 10V, Positive-QTOF	splash10-01c0-0192800000-5f38377e4041d64de5d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 20V, Positive-QTOF	splash10-0fk9-0390100000-bd44225a5ebc4fe78f02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 40V, Positive-QTOF	splash10-0uk9-1390000000-6573417b278f575d0a08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 10V, Negative-QTOF	splash10-00lr-1151900000-dfcb40a752ce98e3c360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 20V, Negative-QTOF	splash10-014i-1191200000-f53b90c6635b3aef3b94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 40V, Negative-QTOF	splash10-014r-3290000000-f140e38bc5067346e696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 10V, Negative-QTOF	splash10-00lr-0050900000-2ef4d2a1e85f68d970a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 20V, Negative-QTOF	splash10-0i7i-2091400000-a79b15f74efbb513b262	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 40V, Negative-QTOF	splash10-00ku-2090000000-bdcfce910f2618d4be78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 10V, Positive-QTOF	splash10-001i-0050900000-60f9097fd931ec06b10e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 20V, Positive-QTOF	splash10-0uk9-0195400000-78e13394b6e29bc01338	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside 40V, Positive-QTOF	splash10-0kmj-9483000000-23ab22a5eff219ac77dd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB000864

KNApSAcK ID

Not Available

Chemspider ID

12944950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14077415

PDB ID

Not Available

ChEBI ID

176078

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 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside (HMDB0029679)

MOL for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

3D MOL for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

3D SDF for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

3D-SDF for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

PDB for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

3D PDB for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

SMILES for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

INCHI for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

Structure for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

3D Structure for HMDB0029679 (1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra