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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:37 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037752

Secondary Accession Numbers

HMDB37752

Metabolite Identification

Common Name

Gossypetin 8-glucuronide 3-sulfate

Description

Gossypetin 8-glucuronide 3-sulfate belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position. Based on a literature review very few articles have been published on Gossypetin 8-glucuronide 3-sulfate.

Structure

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


  Mrv0541 05061310002D          

 39 42  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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    1.2375    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
    1.4289    0.0000    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
   -3.5724    2.0625    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
    4.2868    2.4750    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 11  2  0  0  0  0
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 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 16  1  0  0  0  0
 36 21  1  0  0  0  0
 37 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38 18  1  0  0  0  0
 39 32  1  0  0  0  0
 39 33  2  0  0  0  0
 39 34  2  0  0  0  0
 39 38  1  0  0  0  0
M  END

HMDB0037752
     RDKit          3D
Gossypetin 8-glucuronide 3-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3934    0.9211    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.8405    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -0.0752    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.7349    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4484    1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.8614    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.3631    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -1.0197    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.9345    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.5272    3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -3.2938    2.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.6802    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -5.0173    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.7392    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.1061    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -4.3055   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.0906   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -2.5405   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -2.7442   -0.8487 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0225   -4.2329   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.2969   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -1.9184    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.7784   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2898   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.6117   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    2.7026   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    2.5296   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    3.5977   -3.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.2612   -2.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    1.0362   -3.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.1547   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.4874    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.3895    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.9092    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    3.1359    0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0492   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.1731   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.5609   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3244   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.1140    3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.7723    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.0608    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.5476    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.0165    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -5.7055    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -1.3510    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.7424    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    3.7250   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    4.5409   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.8293   -4.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.8051   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.7209   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    3.9023    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    3.0604   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0746    1.9021   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 19 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  4  1  0
 33  8  1  0
 33 14  2  0
 31 24  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 37 55  1  0
 38 56  1  0
 39 57  1  0
M  END


  Mrv0541 05061310002D          

 39 42  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
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   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
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  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
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 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 11  2  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 16  1  0  0  0  0
 36 21  1  0  0  0  0
 37 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38 18  1  0  0  0  0
 39 32  1  0  0  0  0
 39 33  2  0  0  0  0
 39 34  2  0  0  0  0
 39 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037752

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)

> <INCHI_KEY>
HUZYIABAGFALTN-UHFFFAOYSA-N

> <FORMULA>
C21H18O17S

> <MOLECULAR_WEIGHT>
574.422

> <EXACT_MASS>
574.02646984

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06983436843177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-2.729228905778061

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.556128693758251

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5572570447860636

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9549855614829523

> <JCHEM_POLAR_SURFACE_AREA>
287.27000000000004

> <JCHEM_REFRACTIVITY>
120.84669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037752
     RDKit          3D
Gossypetin 8-glucuronide 3-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3934    0.9211    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.8405    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -0.0752    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.7349    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4484    1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.8614    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.3631    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -1.0197    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.9345    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.5272    3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -3.2938    2.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.6802    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -5.0173    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.7392    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.1061    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -4.3055   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.0906   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -2.5405   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -2.7442   -0.8487 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0225   -4.2329   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.2969   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -1.9184    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.7784   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2898   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.6117   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    2.7026   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    2.5296   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    3.5977   -3.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.2612   -2.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    1.0362   -3.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.1547   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.4874    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.3895    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.9092    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    3.1359    0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0492   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.1731   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.5609   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3244   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.1140    3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.7723    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.0608    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.5476    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.0165    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -5.7055    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -1.3510    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.7424    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    3.7250   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    4.5409   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.8293   -4.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.8051   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.7209   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    3.9023    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    3.0604   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.2196   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.5076   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.9021   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  4  1  0
 33  8  1  0
 33 14  2  0
 31 24  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 37 55  1  0
 38 56  1  0
 39 57  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    8    9                                                       
CONECT    5    1    3   15                                                  
CONECT    6    2    7   22                                                  
CONECT    7    3    6   23                                                  
CONECT    8    4   10   24                                                  
CONECT    9    4   16   25                                                  
CONECT   10    8   11   17                                                  
CONECT   11   10   18   26                                                  
CONECT   12   13   14   27                                                  
CONECT   13   12   19   28                                                  
CONECT   14   12   21   29                                                  
CONECT   15    5   18   35                                                  
CONECT   16    9   17   36                                                  
CONECT   17   10   16   35                                                  
CONECT   18   11   15   38                                                  
CONECT   19   13   20   37                                                  
CONECT   20   19   30   31                                                  
CONECT   21   14   36   37                                                  
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   39                                                            
CONECT   33   39                                                            
CONECT   34   39                                                            
CONECT   35   15   17                                                       
CONECT   36   16   21                                                       
CONECT   37   19   21                                                       
CONECT   38   18   39                                                       
CONECT   39   32   33   34   38                                             
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0037752
HETATM    1  O1  UNL     1       6.393   0.921   0.817  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.274   0.841   1.426  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.164  -0.075   2.437  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.148   1.735   1.019  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.072   1.448   1.813  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.019   0.861   1.115  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.042   0.363   2.008  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.779  -1.020   1.920  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.509  -1.934   2.651  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.524  -1.527   3.504  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.214  -3.294   2.525  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.207  -3.680   1.681  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.146  -5.017   1.502  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.527  -2.739   0.946  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.533  -3.106   0.106  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.812  -4.306  -0.022  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.218  -2.091  -0.587  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.232  -2.541  -1.419  1.00  0.00           O  
HETATM   19  S1  UNL     1      -4.831  -2.744  -0.849  1.00  0.00           S  
HETATM   20  O9  UNL     1      -5.023  -4.233  -0.659  1.00  0.00           O  
HETATM   21  O10 UNL     1      -5.805  -2.297  -1.898  1.00  0.00           O  
HETATM   22  O11 UNL     1      -5.080  -1.918   0.586  1.00  0.00           O  
HETATM   23  C11 UNL     1      -1.914  -0.778  -0.451  1.00  0.00           C  
HETATM   24  C12 UNL     1      -2.600   0.290  -1.147  1.00  0.00           C  
HETATM   25  C13 UNL     1      -2.400   1.612  -0.721  1.00  0.00           C  
HETATM   26  C14 UNL     1      -2.956   2.703  -1.327  1.00  0.00           C  
HETATM   27  C15 UNL     1      -3.760   2.530  -2.413  1.00  0.00           C  
HETATM   28  O12 UNL     1      -4.361   3.598  -3.080  1.00  0.00           O  
HETATM   29  C16 UNL     1      -3.994   1.261  -2.878  1.00  0.00           C  
HETATM   30  O13 UNL     1      -4.815   1.036  -3.994  1.00  0.00           O  
HETATM   31  C17 UNL     1      -3.408   0.155  -2.236  1.00  0.00           C  
HETATM   32  O14 UNL     1      -0.915  -0.487   0.391  1.00  0.00           O  
HETATM   33  C18 UNL     1      -0.249  -1.389   1.058  1.00  0.00           C  
HETATM   34  C19 UNL     1       1.516   1.909   0.163  1.00  0.00           C  
HETATM   35  O15 UNL     1       1.501   3.136   0.840  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.591   2.049  -0.923  1.00  0.00           C  
HETATM   37  O16 UNL     1       2.196   1.173  -1.958  1.00  0.00           O  
HETATM   38  C21 UNL     1       3.930   1.561  -0.446  1.00  0.00           C  
HETATM   39  O17 UNL     1       4.918   2.324  -1.109  1.00  0.00           O  
HETATM   40  H1  UNL     1       5.374   0.114   3.422  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.511   2.772   1.266  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.474   0.061   0.476  1.00  0.00           H  
HETATM   43  H4  UNL     1       2.726  -0.548   3.603  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.771  -4.017   3.084  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.372  -5.705   2.022  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.278  -1.351   0.743  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.773   1.742   0.143  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.785   3.725  -0.976  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.207   4.541  -2.763  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.237   1.829  -4.457  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.609  -0.805  -2.658  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.538   1.721  -0.267  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.547   3.902   0.189  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.591   3.060  -1.344  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.375   0.220  -1.698  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.114   0.508  -0.749  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.075   1.902  -2.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5   38   41
CONECT    5    6
CONECT    6    7   34   42
CONECT    7    8
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   43
CONECT   11   12   12   44
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   33   33
CONECT   15   16   16   17
CONECT   17   18   23   23
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   46
CONECT   23   24   32
CONECT   24   25   25   31
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   29
CONECT   28   49
CONECT   29   30   31   31
CONECT   30   50
CONECT   31   51
CONECT   32   33
CONECT   34   35   36   52
CONECT   35   53
CONECT   36   37   38   54
CONECT   37   55
CONECT   38   39   56
CONECT   39   57
END

HMDB0037752
     RDKit          3D
Gossypetin 8-glucuronide 3-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3934    0.9211    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.8405    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -0.0752    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.7349    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4484    1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.8614    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.3631    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -1.0197    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.9345    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.5272    3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -3.2938    2.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.6802    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -5.0173    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.7392    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.1061    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -4.3055   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.0906   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -2.5405   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -2.7442   -0.8487 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0225   -4.2329   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.2969   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -1.9184    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.7784   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2898   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.6117   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    2.7026   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    2.5296   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    3.5977   -3.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.2612   -2.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    1.0362   -3.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.1547   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.4874    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.3895    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.9092    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    3.1359    0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0492   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.1731   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.5609   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3244   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.1140    3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.7723    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.0608    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.5476    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.0165    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -5.7055    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -1.3510    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.7424    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    3.7250   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    4.5409   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.8293   -4.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.8051   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.7209   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    3.9023    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    3.0604   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.2196   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.5076   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.9021   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  4  1  0
 33  8  1  0
 33 14  2  0
 31 24  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 37 55  1  0
 38 56  1  0
 39 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gossypetin 8-glucuronide 3-sulfuric acid	Generator
Gossypetin 8-glucuronide 3-sulphate	Generator
Gossypetin 8-glucuronide 3-sulphuric acid	Generator
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulphooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulphooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB

Chemical Formula

C₂₁H₁₈O₁₇S

Average Molecular Weight

574.422

Monoisotopic Molecular Weight

574.02646984

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

81074-98-8

SMILES

OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)

InChI Key

HUZYIABAGFALTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glucuronides

Alternative Parents

Substituents

Flavonoid-8-o-glucuronide
Flavonoid-8-o-glycoside
3-sulfated flavonoid
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Arylsulfate
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Hydroxy acid
Sulfuric acid monoester
Sulfate-ester
Monosaccharide
Monocyclic benzene moiety
Sulfuric acid ester
Vinylogous acid
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0037752)
Urine (HMDB: HMDB0037752)

Organ

Liver (HMDB: HMDB0037752)
Kidney (HMDB: HMDB0037752)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0037752)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037752)

Cellular substructure

Extracellular (HMDB: HMDB0037752)
Cytoplasm (HMDB: HMDB0037752)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037752)

Source

Endogenous

Endogenous (HMDB: HMDB0037752)

Plant

Plant (HMDB: HMDB0037752)

Exogenous

Food

Food (HMDB: HMDB0037752)

Tea

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0037752)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	239 °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	5.68 g/L	ALOGPS
logP	0.27	ALOGPS
logP	-2.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.85 m³·mol⁻¹	ChemAxon
Polarizability	49.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.103	31661259
DarkChem	[M-H]-	217.771	31661259
DeepCCS	[M+H]+	212.96	30932474
DeepCCS	[M-H]-	210.565	30932474
DeepCCS	[M-2H]-	243.737	30932474
DeepCCS	[M+Na]+	218.873	30932474
AllCCS	[M+H]+	219.2	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	217.5	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gossypetin 8-glucuronide 3-sulfate	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O	7461.8	Standard polar	33892256
Gossypetin 8-glucuronide 3-sulfate	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O	4451.0	Standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O	5146.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C1O	5029.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O)C1O	5036.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	5008.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	5013.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4998.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	5022.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C1O	5026.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5043.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TMS,isomer #9	C[Si](C)(C)OS(=O)(=O)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=CC(O)=C2C1=O	5067.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	4977.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4935.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4922.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4892.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4973.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4960.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)OC(C(=O)O)C(O)C1O	4964.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	4919.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4919.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4891.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4944.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4938.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4932.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	4948.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4930.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4911.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4883.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4854.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4939.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4897.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4868.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4894.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4913.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4913.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4931.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4898.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4941.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4968.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #35	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C1O	4941.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4954.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4890.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4860.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4953.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C1O[Si](C)(C)C	4946.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)OC(C(=O)O)C1O	4948.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4949.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4869.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4730.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4825.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4836.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4832.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4792.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4795.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4732.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4703.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4802.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4770.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4838.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4770.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4750.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4762.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4737.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4734.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4732.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4869.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O	4843.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #28	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	4832.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4817.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4817.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4807.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4773.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4861.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4849.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4853.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4830.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4814.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4776.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4744.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4828.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4782.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4817.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4789.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4789.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4805.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4783.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4751.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4773.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4901.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O	4870.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #49	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4853.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4888.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4757.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4725.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4796.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4797.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	4811.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4796.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4783.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4792.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4798.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #59	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4764.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4888.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4748.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4769.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4852.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #63	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4839.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4835.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4760.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4729.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #67	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4823.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #68	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4817.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4738.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	4868.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4705.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4808.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #72	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4752.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4764.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4737.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #75	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4774.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #76	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4771.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #77	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4778.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #78	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4764.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #79	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4745.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4784.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #80	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #81	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4807.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #82	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4802.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4778.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #84	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O[Si](C)(C)C	4861.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4762.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4740.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4662.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #100	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4722.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #101	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4714.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #102	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4705.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #103	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4712.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #104	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4688.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4704.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4691.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4713.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #108	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4693.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #109	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4670.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4752.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #110	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4670.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #111	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O[Si](C)(C)C	4786.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #112	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4668.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #113	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4685.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #114	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4666.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #115	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4669.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #116	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4652.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #117	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O[Si](C)(C)C	4755.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4661.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4658.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4735.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #120	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4641.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #121	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4685.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #122	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4712.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #123	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O	4687.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #124	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O[Si](C)(C)C	4701.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #125	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4687.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #126	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O)C1O[Si](C)(C)C	4716.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4733.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4713.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4716.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4715.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4706.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4694.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4841.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4714.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4820.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #21	C[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4819.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4636.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4619.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4699.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4713.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4701.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4665.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4684.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4686.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4692.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4671.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4646.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4664.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4652.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4791.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O	4757.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4768.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4640.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4622.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4758.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4806.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O	4718.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4651.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4633.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4726.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4649.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4643.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4626.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O	4671.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4720.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O	4672.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4811.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4683.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4683.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4671.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4704.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O	4655.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4663.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4683.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4664.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4745.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4792.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #60	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4730.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #61	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4740.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4724.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4705.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4729.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4718.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4704.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #67	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4685.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #68	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4699.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4830.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4767.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O	4796.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4787.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #72	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4699.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #73	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4680.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #74	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4789.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #75	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O	4763.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #76	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4672.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #77	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4654.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4741.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4693.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	4764.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #80	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4691.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #81	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4674.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #82	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O	4725.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #83	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4755.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #84	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O	4727.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #85	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4704.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4707.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4715.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #88	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4737.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #89	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O	4710.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4683.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #90	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4687.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #91	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4836.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #92	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4654.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #93	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4650.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #94	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4687.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #95	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	4670.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #96	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	4636.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #97	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4631.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #98	C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	4652.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,4TMS,isomer #99	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C	4734.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C1O	5279.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O)C1O	5293.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	5262.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	5267.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	5246.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	5272.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C1O	5276.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5312.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=CC(O)=C2C1=O	5348.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5378.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	5327.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	5327.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5285.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5379.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	5362.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=O)OC(C(=O)O)C(O)C1O	5403.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	5298.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	5318.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	5273.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5354.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5323.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5319.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O	5390.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5341.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	5294.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	5330.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	5287.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5394.5	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5293.8	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5250.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5288.6	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C(O)=C1)O2	5309.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)=CC=C1O	5348.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O	5334.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1O	5294.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3O2)C=C1O	5386.4	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5379.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=O)C(O)C1O	5380.3	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=O)C(O)C(O)C1O	5421.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O	5307.1	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5263.2	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5360.7	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	5342.9	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=O)OC(C(=O)O)C1O	5390.0	Semi standard non polar	33892256
Gossypetin 8-glucuronide 3-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5342.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9302730000-8caedf5512cd643beb7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0536-9833555000-39cf00ef348ffdd55c67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS ("Gossypetin 8-glucuronide 3-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossypetin 8-glucuronide 3-sulfate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 10V, Positive-QTOF	splash10-055b-0109080000-d92882e4828ff745eefe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 20V, Positive-QTOF	splash10-015a-0109010000-07fd6491b3252ddedfa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 40V, Positive-QTOF	splash10-0kw0-0903000000-3e0d2176b344c08215ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 10V, Negative-QTOF	splash10-00dj-1204190000-db2151d1bba8fb715531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 20V, Negative-QTOF	splash10-0002-2419220000-4f0ecb5cdab1ee8d8b68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 40V, Negative-QTOF	splash10-0002-6619000000-4a61a744b0a4a020246a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 10V, Positive-QTOF	splash10-004i-0000090000-76626d829d2ab39d33c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 20V, Positive-QTOF	splash10-004i-0000090000-6f154207a30844172b88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 40V, Positive-QTOF	splash10-0002-2209150000-94a5037c2604a56f4a6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 10V, Negative-QTOF	splash10-00di-0000090000-2847d59ce2976cdd9ba8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 20V, Negative-QTOF	splash10-00di-0002090000-2496429ccdf32d210aba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossypetin 8-glucuronide 3-sulfate 40V, Negative-QTOF	splash10-00vl-2809150000-6f676b0d6b5b8ed46de1	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB016891

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

73829986

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 Gossypetin 8-glucuronide 3-sulfate (HMDB0037752)

MOL for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

3D MOL for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

3D SDF for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

3D-SDF for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

PDB for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

3D PDB for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

SMILES for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

INCHI for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

Structure for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

3D Structure for HMDB0037752 (Gossypetin 8-glucuronide 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra