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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:42 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037753

Secondary Accession Numbers

HMDB37753

Metabolite Identification

Common Name

4',8-Dimethylgossypetin 3-glucoside

Description

4',8-Dimethylgossypetin 3-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 4',8-Dimethylgossypetin 3-glucoside has been detected, but not quantified in, citrus. This could make 4',8-dimethylgossypetin 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',8-Dimethylgossypetin 3-glucoside.

Structure

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


  Mrv0541 05061310002D          

 36 39  0  0  0  0            999 V2000
    4.2868    3.3000    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
    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
    0.7145   -2.8875    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
    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   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
    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
    2.1434   -3.7125    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
    3.5724   -2.8875    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32 12  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0037753
     RDKit          3D
4',8-Dimethylgossypetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.0255    4.5425   -4.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    4.1699   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    3.0530   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.1370   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.0042   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.7637   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.3596   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -0.6286    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.6035    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.8575    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -1.0515    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -1.2677   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.8832    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.0993    2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -3.7218    2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -3.4823    2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -4.2814    2.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.4368    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.2027    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.9614    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -1.1487    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9550    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.2023    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.8235    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.5822   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    1.6198   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    1.3358   -2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.3374    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.5160    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.3523    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    0.5998    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.1245    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.1367    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    1.7062   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.8059   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    3.6888   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.1781   -3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    5.6680   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    4.1485   -5.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.2737   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    0.3009   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -0.9630   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -0.6024    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -2.2998   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.8414    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -4.5213    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -5.0465    3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.1885    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.3790   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.5776   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    2.6646   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    2.1794   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -0.3251    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.1731    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.0685    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.1827    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.5720    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.9076    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.5268   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    3.5357   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 21  7  2  0
 32 23  1  0
 18  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END


  Mrv0541 05061310002D          

 36 39  0  0  0  0            999 V2000
    4.2868    3.3000    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
    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
    0.7145   -2.8875    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
    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   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
    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
    2.1434   -3.7125    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
    3.5724   -2.8875    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
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 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
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 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32 12  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037753

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

> <INCHI_KEY>
QVSFLYHKWZYAHR-UHFFFAOYSA-N

> <FORMULA>
C23H24O13

> <MOLECULAR_WEIGHT>
508.4289

> <EXACT_MASS>
508.121690854

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.2901583464611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.156612505666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.244827139385295

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9646168057648525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
120.22099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037753
     RDKit          3D
4',8-Dimethylgossypetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.0255    4.5425   -4.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    4.1699   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    3.0530   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.1370   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.0042   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.7637   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.3596   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -0.6286    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.6035    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.8575    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -1.0515    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -1.2677   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.8832    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.0993    2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -3.7218    2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -3.4823    2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -4.2814    2.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.4368    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.2027    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.9614    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -1.1487    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9550    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.2023    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.8235    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.5822   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    1.6198   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    1.3358   -2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.3374    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.5160    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.3523    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    0.5998    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.1245    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.1367    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    1.7062   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.8059   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    3.6888   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.1781   -3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    5.6680   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    4.1485   -5.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.2737   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    0.3009   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -0.9630   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -0.6024    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -2.2998   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.8414    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -4.5213    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -5.0465    3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.1885    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.3790   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.5776   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    2.6646   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    2.1794   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -0.3251    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.1731    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.0685    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.1827    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.5720    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.9076    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.5268   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    3.5357   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 21  7  2  0
 32 23  1  0
 18  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   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   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -3.080   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       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4    8                                                       
CONECT    4    3   12                                                       
CONECT    5    8    9                                                       
CONECT    6   10   11                                                       
CONECT    7   13   24                                                       
CONECT    8    3    5   19                                                  
CONECT    9    5   12   25                                                  
CONECT   10    6   14   26                                                  
CONECT   11    6   20   27                                                  
CONECT   12    4    9   32                                                  
CONECT   13    7   15   34                                                  
CONECT   14   10   16   21                                                  
CONECT   15   13   17   28                                                  
CONECT   16   14   22   29                                                  
CONECT   17   15   18   30                                                  
CONECT   18   17   23   31                                                  
CONECT   19    8   22   35                                                  
CONECT   20   11   21   33                                                  
CONECT   21   14   20   35                                                  
CONECT   22   16   19   36                                                  
CONECT   23   18   34   36                                                  
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32    1   12                                                       
CONECT   33    2   20                                                       
CONECT   34   13   23                                                       
CONECT   35   19   21                                                       
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037753
HETATM    1  C1  UNL     1       0.025   4.542  -4.301  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.061   4.170  -3.454  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.115   3.053  -2.646  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.094   2.137  -2.587  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.114   1.004  -1.786  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.207   0.764  -0.997  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.302  -0.360  -0.091  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.543  -0.629   0.336  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.832  -1.604   1.153  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.128  -1.858   1.577  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.146  -1.051   1.118  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.903  -1.268  -0.035  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.441  -2.883   2.439  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.739  -3.099   2.834  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.438  -3.722   2.926  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.142  -3.482   2.513  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.098  -4.281   2.962  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.846  -2.437   1.639  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.558  -2.203   1.234  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.324  -2.961   1.678  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.303  -1.149   0.363  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.004  -0.955   0.010  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.915  -0.202   0.803  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.446   0.824   0.096  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.673   0.582  -0.470  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.071   1.620  -1.486  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.324   1.336  -2.027  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.761   0.337   0.529  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.421   1.516   0.889  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.221  -0.352   1.755  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.953   0.600   2.739  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.973  -1.124   1.391  1.00  0.00           C  
HETATM   33  O12 UNL     1      -3.318  -2.137   0.526  1.00  0.00           O  
HETATM   34  C22 UNL     1       2.248   1.706  -1.065  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.212   2.806  -1.852  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.274   3.689  -1.865  1.00  0.00           O  
HETATM   37  H1  UNL     1      -0.938   4.178  -3.889  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.090   5.668  -4.327  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.099   4.149  -5.332  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.796   2.274  -3.188  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.732   0.301  -1.817  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.358  -0.963  -0.957  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.807  -0.602   0.044  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.267  -2.300  -0.125  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.993  -3.841   3.463  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.677  -4.521   3.598  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.209  -5.047   3.583  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.334   0.188   1.664  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.563  -0.379  -1.055  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.370   1.578  -2.373  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.974   2.665  -1.119  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.609   2.179  -2.501  1.00  0.00           H  
HETATM   53  H17 UNL     1      -5.532  -0.325   0.087  1.00  0.00           H  
HETATM   54  H18 UNL     1      -5.476   2.173   0.163  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.977  -1.068   2.121  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.415   0.183   3.460  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.582  -1.572   2.318  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.613  -2.908   1.065  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.137   1.527  -0.435  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.088   3.536  -1.295  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   34
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   13
CONECT   11   12
CONECT   12   42   43   44
CONECT   13   14   15   15
CONECT   14   45
CONECT   15   16   46
CONECT   16   17   18   18
CONECT   17   47
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   32   48
CONECT   24   25
CONECT   25   26   28   49
CONECT   26   27   50   51
CONECT   27   52
CONECT   28   29   30   53
CONECT   29   54
CONECT   30   31   32   55
CONECT   31   56
CONECT   32   33   57
CONECT   33   58
CONECT   34   35   35   59
CONECT   35   36
CONECT   36   60
END

HMDB0037753
     RDKit          3D
4',8-Dimethylgossypetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.0255    4.5425   -4.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    4.1699   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    3.0530   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.1370   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.0042   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.7637   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.3596   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -0.6286    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.6035    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.8575    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -1.0515    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -1.2677   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.8832    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.0993    2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -3.7218    2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -3.4823    2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -4.2814    2.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.4368    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.2027    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.9614    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -1.1487    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9550    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.2023    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.8235    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.5822   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    1.6198   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    1.3358   -2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.3374    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210    1.5160    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.3523    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    0.5998    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.1245    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.1367    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    1.7062   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.8059   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    3.6888   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    4.1781   -3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    5.6680   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    4.1485   -5.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.2737   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    0.3009   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -0.9630   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -0.6024    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -2.2998   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.8414    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -4.5213    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -5.0465    3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.1885    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.3790   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.5776   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    2.6646   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    2.1794   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -0.3251    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.1731    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.0685    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.1827    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.5720    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.9076    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.5268   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    3.5357   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 21  7  2  0
 32 23  1  0
 18  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₃

Average Molecular Weight

508.4289

Monoisotopic Molecular Weight

508.121690854

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

90456-57-8

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O

InChI Identifier

InChI=1S/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

InChI Key

QVSFLYHKWZYAHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037753)
Cytoplasm (HMDB: HMDB0037753)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037753)

Source

Exogenous

Food

Food (HMDB: HMDB0037753)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037753)

Not Available

Nutrient (HMDB: HMDB0037753)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.28 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.22 m³·mol⁻¹	ChemAxon
Polarizability	48.29 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]+	215.892	31661259
DarkChem	[M-H]-	207.943	31661259
DeepCCS	[M+H]+	207.27	30932474
DeepCCS	[M-H]-	204.875	30932474
DeepCCS	[M-2H]-	237.758	30932474
DeepCCS	[M+Na]+	213.261	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	215.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',8-Dimethylgossypetin 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	6006.7	Standard polar	33892256
4',8-Dimethylgossypetin 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	4438.4	Standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	4585.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4469.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4505.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4462.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4456.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4477.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4505.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4514.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4340.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4308.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4336.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4321.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4305.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4297.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4288.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4293.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4294.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4313.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4326.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4308.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4297.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4328.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4308.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4296.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4267.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4300.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4333.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4322.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4334.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4185.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4199.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4151.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4207.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4172.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4180.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4181.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4172.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4212.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4160.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4219.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4202.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4174.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4167.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4177.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #23	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4195.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #24	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4241.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #25	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4206.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4164.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4184.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4188.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4141.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4210.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4141.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #31	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4199.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4151.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4196.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4149.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4163.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4166.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4216.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4153.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4153.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4142.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4151.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4065.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4127.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4081.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4080.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4088.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4060.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4062.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4062.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4119.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4162.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4128.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4084.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4120.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4073.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4063.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #23	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4080.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #24	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4109.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #25	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4151.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4119.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4077.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4116.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4076.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4052.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4162.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #31	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4059.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4056.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4123.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4059.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4062.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4089.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4128.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4084.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4146.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4116.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,4TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4126.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4027.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4097.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4047.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4067.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4038.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4020.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4113.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4026.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4047.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4018.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4103.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4016.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4056.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4018.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4037.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4025.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4020.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4086.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4116.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,5TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4091.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4714.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4757.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4751.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4745.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4750.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4741.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,1TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4759.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4785.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4769.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4772.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4786.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4819.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4767.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4760.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4766.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4823.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4775.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4774.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4791.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4792.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4815.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4755.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4759.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4741.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4745.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4780.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4795.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,2TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4774.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4869.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4816.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4816.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4821.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4806.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4804.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4815.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4851.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4831.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4831.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4836.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4840.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4857.7	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4874.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4849.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #23	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4846.2	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #24	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4860.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #25	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4839.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4866.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4816.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4816.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4849.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4853.5	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4845.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #31	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O	4816.3	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4860.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4828.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O	4853.4	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4844.1	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4824.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4848.9	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4837.8	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4852.0	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4853.6	Semi standard non polar	33892256
4',8-Dimethylgossypetin 3-glucoside,3TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4830.5	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 - 4',8-Dimethylgossypetin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y6-8300900000-57e56f8ba57f03338dd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0079-7400029000-acd8f6d012ca31254d0b	2017-10-06	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 - 4',8-Dimethylgossypetin 3-glucoside 10V, Negative-QTOF	splash10-0a4j-1207390000-f00de022b2a61262ece8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 20V, Negative-QTOF	splash10-002b-1009200000-42ce41a10fa8c86de241	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 40V, Negative-QTOF	splash10-004i-2309000000-570c26ff4841521a9139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 10V, Negative-QTOF	splash10-0a4i-0000090000-7a957f4d001c40f6d256	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 20V, Negative-QTOF	splash10-0a4i-0005090000-224706770f410a0ad85b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 40V, Negative-QTOF	splash10-0006-0009000000-0668d2a42f45b8fc0001	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 10V, Positive-QTOF	splash10-052b-0109440000-cbffbce1ded1bd101422	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 20V, Positive-QTOF	splash10-0002-0109000000-5fde36ec2ac5bcf3d65a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 40V, Positive-QTOF	splash10-001j-1409000000-6de57a1d0f49c21481b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 10V, Positive-QTOF	splash10-0002-0009020000-647d3424f19e3e49962b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 20V, Positive-QTOF	splash10-0a4k-0009090000-7a011420de1b37fcef63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',8-Dimethylgossypetin 3-glucoside 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-22	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016892

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

131752227

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 4',8-Dimethylgossypetin 3-glucoside (HMDB0037753)

MOL for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

3D MOL for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

3D SDF for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

3D-SDF for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

PDB for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

3D PDB for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

SMILES for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

INCHI for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

Structure for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

3D Structure for HMDB0037753 (4',8-Dimethylgossypetin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra