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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:58 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038771

Secondary Accession Numbers

HMDB38771

Metabolite Identification

Common Name

Sexangularetin 3-sophoroside

Description

Sexangularetin 3-sophoroside 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. Sexangularetin 3-sophoroside has been detected, but not quantified in, almonds (Prunus dulcis) and nuts. This could make sexangularetin 3-sophoroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sexangularetin 3-sophoroside.

Structure

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


  Mrv0541 05061310382D          

 45 49  0  0  0  0            999 V2000
   -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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    5.0013   -3.7125    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
    3.5724    2.0625    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
    5.0013   -2.8875    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
    5.7158   -2.4750    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
    5.7158   -1.6500    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
    5.0013   -1.2375    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
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
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    0.7145   -3.7125    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   -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
    6.4302   -2.8875    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
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    5.0013   -0.4125    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
    4.2868   -2.4750    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
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
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 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
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 43 22  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
M  END

HMDB0038771
     RDKit          3D
Sexangularetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.2006   -3.6941    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -2.4148    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -1.2505    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -0.7850    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389   -1.5164    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.3720    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    1.1175    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.2824    3.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    0.6697    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.4019    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.4610    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.9330    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.7386   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.5564    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.5897    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.7866    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    4.9191    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    6.0844    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9628   -3.3295    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6159   -0.5458   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7518   -2.0887   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6115   -0.0689   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6486    0.7096    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3665    2.7739   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5711   -2.0904    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8995   -1.1908    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.9324   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END


  Mrv0541 05061310382D          

 45 49  0  0  0  0            999 V2000
   -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
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    3.5724    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    4.2868    2.4750    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
    6.4302   -2.8875    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
    6.4302   -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
    5.0013   -0.4125    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
    4.2868   -2.4750    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  2  0  0  0  0
 24 15  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  2  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40  1  1  0  0  0  0
 40 23  1  0  0  0  0
 41 13  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 43 22  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038771

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-23-12(33)6-11(32)15-18(36)25(22(43-24(15)23)9-2-4-10(31)5-3-9)44-28-26(20(38)17(35)14(8-30)42-28)45-27-21(39)19(37)16(34)13(7-29)41-27/h2-6,13-14,16-17,19-21,26-35,37-39H,7-8H2,1H3

> <INCHI_KEY>
MFWGLPLRRMATKY-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.560933103865246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.7697768856666665

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.51518184418198

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954495635979689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
146.1711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038771
     RDKit          3D
Sexangularetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.2006   -3.6941    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -2.4148    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -1.2505    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -0.7850    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389   -1.5164    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.3720    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    1.1175    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.2824    3.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    0.6697    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.4019    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.4610    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.9330    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.7386   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.5564    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.5897    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.7866    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    4.9191    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    6.0844    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    4.0374    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    4.6520   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    2.7161    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    2.3762    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.6106    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    0.4391    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1416   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.4196   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.4167   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -3.7041   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -3.9568   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.2043    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -3.3295    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -0.9537   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.2743   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.0948   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.5458   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.2092   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.7739   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.0887   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -2.6682   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.9530   -3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.5289   -4.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -0.6525   -3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.0689   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.8992   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -0.4923    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -4.4289    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -3.8579    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -3.8911    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912   -1.2521    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    0.7096    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    2.7199    3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.6101    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    3.7422    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    5.0179    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    4.6781    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    5.8555    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    4.7290    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    4.5158   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    2.7739   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.4113    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    1.8309   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4384   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.6323   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -4.5469   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -3.4572    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -3.6208   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0904    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -3.2084    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673   -0.3498    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -1.1908    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.9324   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.1857   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.6595   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -3.6922   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -3.4888   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.0857   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.9665   -2.0028 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 34 35  1  0
 12 36  2  0
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 39 40  2  0
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 40 42  1  0
 42 43  2  0
 36 44  1  0
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 45  9  2  0
 23 14  1  0
 34 25  1  0
 43 37  1  0
  1 46  1  0
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  5 49  1  0
  6 50  1  0
  8 51  1  0
 14 52  1  0
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 35 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   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       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -6.930   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      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   12                                                       
CONECT    7   13   29                                                       
CONECT    8   14   30                                                       
CONECT    9    2    3   22                                                  
CONECT   10    4    5   31                                                  
CONECT   11    6   15   32                                                  
CONECT   12    6   23   33                                                  
CONECT   13    7   16   41                                                  
CONECT   14    8   17   42                                                  
CONECT   15   11   18   24                                                  
CONECT   16   13   19   34                                                  
CONECT   17   14   20   35                                                  
CONECT   18   15   25   36                                                  
CONECT   19   16   21   37                                                  
CONECT   20   17   26   38                                                  
CONECT   21   19   27   39                                                  
CONECT   22    9   25   43                                                  
CONECT   23   12   24   40                                                  
CONECT   24   15   23   43                                                  
CONECT   25   18   22   44                                                  
CONECT   26   20   28   45                                                  
CONECT   27   21   41   45                                                  
CONECT   28   26   42   44                                                  
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40    1   23                                                       
CONECT   41   13   27                                                       
CONECT   42   14   28                                                       
CONECT   43   22   24                                                       
CONECT   44   25   28                                                       
CONECT   45   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0038771
HETATM    1  C1  UNL     1      -5.201  -3.694   0.704  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.638  -2.415   0.363  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.393  -1.250   1.075  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.215  -0.785   2.069  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.339  -1.516   2.370  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.974   0.372   2.778  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.852   1.118   2.490  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.520   2.282   3.135  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.993   0.670   1.480  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.872   1.402   1.186  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.630   2.461   1.820  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.028   0.933   0.174  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.911   1.739  -0.046  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.271   1.556   0.738  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.319   2.590   1.724  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.319   3.787   1.018  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.158   4.919   1.908  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.141   6.084   1.159  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.772   4.037   0.592  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.814   4.652  -0.657  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.483   2.716   0.625  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.715   2.376   1.943  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.561   1.611   0.029  1.00  0.00           C  
HETATM   24  O10 UNL     1       2.327   0.439   0.263  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.738  -0.142  -0.922  1.00  0.00           C  
HETATM   26  O11 UNL     1       2.242  -1.420  -0.993  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.178  -2.417  -0.865  1.00  0.00           C  
HETATM   28  C17 UNL     1       2.416  -3.704  -0.538  1.00  0.00           C  
HETATM   29  O12 UNL     1       1.556  -3.957  -1.583  1.00  0.00           O  
HETATM   30  C18 UNL     1       4.144  -2.204   0.265  1.00  0.00           C  
HETATM   31  O13 UNL     1       4.963  -3.329   0.356  1.00  0.00           O  
HETATM   32  C19 UNL     1       4.926  -0.954  -0.024  1.00  0.00           C  
HETATM   33  O14 UNL     1       6.194  -1.274  -0.497  1.00  0.00           O  
HETATM   34  C20 UNL     1       4.250  -0.095  -1.071  1.00  0.00           C  
HETATM   35  O15 UNL     1       4.616  -0.546  -2.330  1.00  0.00           O  
HETATM   36  C21 UNL     1      -2.351  -0.209  -0.466  1.00  0.00           C  
HETATM   37  C22 UNL     1      -1.545  -0.774  -1.532  1.00  0.00           C  
HETATM   38  C23 UNL     1      -1.752  -2.089  -1.931  1.00  0.00           C  
HETATM   39  C24 UNL     1      -1.062  -2.668  -2.975  1.00  0.00           C  
HETATM   40  C25 UNL     1      -0.120  -1.953  -3.679  1.00  0.00           C  
HETATM   41  O16 UNL     1       0.592  -2.529  -4.744  1.00  0.00           O  
HETATM   42  C26 UNL     1       0.099  -0.653  -3.301  1.00  0.00           C  
HETATM   43  C27 UNL     1      -0.611  -0.069  -2.234  1.00  0.00           C  
HETATM   44  O17 UNL     1      -3.461  -0.899  -0.144  1.00  0.00           O  
HETATM   45  C28 UNL     1      -4.251  -0.492   0.781  1.00  0.00           C  
HETATM   46  H1  UNL     1      -5.916  -4.429   0.239  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.306  -3.858   1.813  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.163  -3.891   0.367  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.991  -1.252   3.077  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.649   0.710   3.560  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.029   2.720   3.865  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.177   0.610   1.349  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.266   3.742   0.077  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.633   5.018   2.706  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.135   4.678   2.335  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.568   5.855   0.277  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.190   4.729   1.356  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.726   4.516  -1.015  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.366   2.774  -0.006  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.756   1.411   2.117  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.435   1.831  -1.037  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.344   0.438  -1.782  1.00  0.00           H  
HETATM   63  H18 UNL     1       3.701  -2.632  -1.831  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.105  -4.547  -0.332  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.787  -3.457   0.358  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.974  -3.621  -2.418  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.571  -2.090   1.193  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.678  -3.208   1.047  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.067  -0.350   0.904  1.00  0.00           H  
HETATM   70  H25 UNL     1       6.899  -1.191   0.194  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.590   0.932  -0.923  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.501  -0.186  -2.551  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.502  -2.660  -1.369  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.239  -3.692  -3.268  1.00  0.00           H  
HETATM   75  H30 UNL     1       0.372  -3.489  -4.959  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.838  -0.086  -3.850  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.423   0.967  -2.003  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5    6
CONECT    5   49
CONECT    6    7    7   50
CONECT    7    8    9
CONECT    8   51
CONECT    9   10   45   45
CONECT   10   11   11   12
CONECT   12   13   36   36
CONECT   13   14
CONECT   14   15   23   52
CONECT   15   16
CONECT   16   17   19   53
CONECT   17   18   54   55
CONECT   18   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   61
CONECT   24   25
CONECT   25   26   34   62
CONECT   26   27
CONECT   27   28   30   63
CONECT   28   29   64   65
CONECT   29   66
CONECT   30   31   32   67
CONECT   31   68
CONECT   32   33   34   69
CONECT   33   70
CONECT   34   35   71
CONECT   35   72
CONECT   36   37   44
CONECT   37   38   38   43
CONECT   38   39   73
CONECT   39   40   40   74
CONECT   40   41   42
CONECT   41   75
CONECT   42   43   43   76
CONECT   43   77
CONECT   44   45
END

HMDB0038771
     RDKit          3D
Sexangularetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.2006   -3.6941    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -2.4148    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -1.2505    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -0.7850    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389   -1.5164    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.3720    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    1.1175    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.2824    3.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    0.6697    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.4019    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.4610    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.9330    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.7386   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.5564    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.5897    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.7866    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    4.9191    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    6.0844    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    4.0374    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    4.6520   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    2.7161    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    2.3762    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.6106    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    0.4391    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1416   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.4196   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.4167   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -3.7041   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -3.9568   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.2043    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -3.3295    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -0.9537   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.2743   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.0948   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.5458   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.2092   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.7739   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.0887   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -2.6682   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.9530   -3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.5289   -4.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -0.6525   -3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.0689   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.8992   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -0.4923    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -4.4289    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -3.8579    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -3.8911    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912   -1.2521    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    0.7096    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    2.7199    3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.6101    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    3.7422    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    5.0179    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    4.6781    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    5.8555    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    4.7290    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    4.5158   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    2.7739   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.4113    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    1.8309   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4384   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.6323   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -4.5469   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -3.4572    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -3.6208   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0904    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -3.2084    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673   -0.3498    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -1.1908    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.9324   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.1857   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.6595   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -3.6922   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -3.4888   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.0857   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.9665   -2.0028 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45  3  1  0
 45  9  2  0
 23 14  1  0
 34 25  1  0
 43 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

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

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one

CAS Registry Number

114882-17-6

SMILES

COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C28H32O17/c1-40-23-12(33)6-11(32)15-18(36)25(22(43-24(15)23)9-2-4-10(31)5-3-9)44-28-26(20(38)17(35)14(8-30)42-28)45-27-21(39)19(37)16(34)13(7-29)41-27/h2-6,13-14,16-17,19-21,26-35,37-39H,7-8H2,1H3

InChI Key

MFWGLPLRRMATKY-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
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
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: HMDB0038771)
Cytoplasm (HMDB: HMDB0038771)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038771)

Source

Exogenous

Food

Food (HMDB: HMDB0038771)

Nut

Almond (FooDB: FOOD00148)
Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038771)

Not Available

Nutrient (HMDB: HMDB0038771)

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	5.37 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	60.56 Å³	ChemAxon
Number of Rings	5	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]+	243.773	31661259
DarkChem	[M-H]-	229.277	31661259
DeepCCS	[M+H]+	235.8	30932474
DeepCCS	[M-H]-	233.404	30932474
DeepCCS	[M-2H]-	266.576	30932474
DeepCCS	[M+Na]+	241.604	30932474
AllCCS	[M+H]+	236.7	32859911
AllCCS	[M+H-H2O]+	235.6	32859911
AllCCS	[M+NH4]+	237.7	32859911
AllCCS	[M+Na]+	237.9	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	236.4	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sexangularetin 3-sophoroside	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5520.5	Standard polar	33892256
Sexangularetin 3-sophoroside	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5368.5	Standard non polar	33892256
Sexangularetin 3-sophoroside	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5815.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sexangularetin 3-sophoroside,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5676.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #10	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5660.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #2	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5674.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #3	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5673.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #4	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5668.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #5	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5670.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #6	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5681.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #7	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5665.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #8	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5663.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TMS,isomer #9	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5638.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5498.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #10	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5502.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #11	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5499.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #12	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5501.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #13	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5489.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #14	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5501.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #15	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5469.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #16	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5497.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #17	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5523.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #18	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5528.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #19	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5517.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5533.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #20	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5519.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #21	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5513.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #22	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5511.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #23	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5481.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #24	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5513.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #25	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5538.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #26	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5517.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #27	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5507.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #28	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5510.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #29	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5488.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5538.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #30	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5511.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #31	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5551.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #32	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5494.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #33	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5508.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #34	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5480.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #35	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5507.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #36	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5502.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #37	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5514.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #38	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5486.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #39	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5517.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5543.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #40	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5509.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #41	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5483.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #42	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5504.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #43	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5514.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #44	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5502.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #45	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5518.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5521.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5534.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5507.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5528.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5542.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5345.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5384.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #100	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5363.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #101	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5361.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #102	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5388.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #103	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5352.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #104	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5387.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #105	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5352.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #106	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5321.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #107	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5339.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #108	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5358.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #109	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5350.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5367.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #110	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5357.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #111	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5351.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #112	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5319.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #113	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5345.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #114	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5356.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #115	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5352.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #116	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5363.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #117	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5349.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #118	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5348.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #119	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5340.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5387.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #120	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5384.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #13	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5345.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #14	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5374.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #15	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5414.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5415.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5360.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5391.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5350.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5347.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #20	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5380.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5423.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #22	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5359.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #23	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5389.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #24	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5346.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #25	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5382.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #26	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5417.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #27	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5383.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #28	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5342.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #29	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5364.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5344.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #30	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5399.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #31	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5382.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #32	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5378.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #33	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5432.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #34	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5379.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5387.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #36	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5421.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #37	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5378.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #38	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5340.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #39	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5333.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5328.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #40	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5351.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #41	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5310.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #42	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5342.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #43	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5384.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #44	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5362.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #45	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5317.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #46	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5352.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #47	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5311.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #48	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5337.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #49	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5384.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5353.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #50	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5314.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #51	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5347.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #52	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5301.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #53	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5336.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #54	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5371.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #55	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5339.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #56	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5302.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #57	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5328.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #58	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5363.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #59	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5338.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5314.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #60	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5335.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #61	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5387.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #62	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5335.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #63	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5332.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #64	COC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5381.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #65	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5420.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #66	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5388.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #67	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5393.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #68	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5404.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #69	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5364.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5346.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #70	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5400.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #71	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5424.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #72	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5375.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #73	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5402.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #74	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5361.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #75	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5394.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #76	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5369.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #77	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5392.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #78	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5349.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #79	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5390.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5391.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #80	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5392.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #81	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5354.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #82	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5386.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #83	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5395.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #84	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5385.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #85	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5396.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #86	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5441.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #87	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5392.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #88	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5415.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #89	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5380.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5417.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #90	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5406.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #91	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5356.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #92	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5372.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #93	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5334.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #94	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5369.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #95	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5367.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #96	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5340.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #97	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5357.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #98	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5366.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,3TMS,isomer #99	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5355.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5855.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #10	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5861.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #2	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5852.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #3	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5860.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #4	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5856.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #5	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5892.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #6	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5893.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #7	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5850.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #8	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5887.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,1TBDMS,isomer #9	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5857.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5860.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #10	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5863.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #11	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5871.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #12	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5871.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #13	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5846.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #14	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5870.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #15	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5831.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #16	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5838.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #17	COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5904.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #18	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5896.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #19	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5892.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5875.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #20	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5892.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #21	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5880.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #22	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5883.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #23	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5844.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #24	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5854.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #25	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5885.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #26	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5878.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #27	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5848.8	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #28	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5863.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #29	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5826.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5887.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #30	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5831.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #31	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5897.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #32	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5850.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #33	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5868.9	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #34	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5830.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #35	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5837.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #36	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5854.2	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #37	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5871.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #38	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5832.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #39	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5843.0	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5890.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #40	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5852.1	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #41	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5833.5	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #42	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5832.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #43	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5847.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #44	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5842.4	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #45	COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2=O	5844.7	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5862.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5887.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #7	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5848.3	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #8	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5859.6	Semi standard non polar	33892256
Sexangularetin 3-sophoroside,2TBDMS,isomer #9	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O	5909.3	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 - Sexangularetin 3-sophoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4421189000-8f5046022a02103f39ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-sophoroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Sexangularetin 3-sophoroside 10V, Positive-QTOF	splash10-02t9-0209806000-2e949898e830eed48afa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 20V, Positive-QTOF	splash10-014i-0119400000-e6cb8ef6b39479a99453	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 40V, Positive-QTOF	splash10-02t9-1948200000-7cf6a191993fa83aa386	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 10V, Negative-QTOF	splash10-05p9-3517529000-443319136ee1b5213e98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 20V, Negative-QTOF	splash10-02vi-2948502000-2a254f4499dab77b52aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 40V, Negative-QTOF	splash10-014i-4945000000-881b56203b6fce66ab27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 10V, Positive-QTOF	splash10-014i-0009002000-b72ebb08e53d66b34d35	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 20V, Positive-QTOF	splash10-014o-0009009000-2ca84d66fb96b95ea486	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 10V, Negative-QTOF	splash10-000i-0000009000-f51605a29511937e6ea1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 20V, Negative-QTOF	splash10-000i-0005009000-e234745c829722ae7200	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-sophoroside 40V, Negative-QTOF	splash10-03di-0009001000-b4f56c09fd962bf00e90	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018189

KNApSAcK ID

C00005357

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

14017569

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 Sexangularetin 3-sophoroside (HMDB0038771)

MOL for HMDB0038771 (Sexangularetin 3-sophoroside)

3D MOL for HMDB0038771 (Sexangularetin 3-sophoroside)

3D SDF for HMDB0038771 (Sexangularetin 3-sophoroside)

3D-SDF for HMDB0038771 (Sexangularetin 3-sophoroside)

PDB for HMDB0038771 (Sexangularetin 3-sophoroside)

3D PDB for HMDB0038771 (Sexangularetin 3-sophoroside)

SMILES for HMDB0038771 (Sexangularetin 3-sophoroside)

INCHI for HMDB0038771 (Sexangularetin 3-sophoroside)

Structure for HMDB0038771 (Sexangularetin 3-sophoroside)

3D Structure for HMDB0038771 (Sexangularetin 3-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra