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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-12 18:18:46 UTC

Update Date

2021-09-14 15:45:04 UTC

HMDB ID

HMDB0124756

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium

Description

[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium is classified as a member of the flavonoid-3-o-glycosides. Flavonoid-3-O-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium is considered to be a practically insoluble (in water) and a moderately acidic compound. [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium can be found in humans.

Structure

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

  Mrv1652308171913482D          

 40 44  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 15 27  1  0  0  0  0
 14 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 23  2  0  0  0  0
M  END

HMDB0124756
     RDKit          3D
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.7090    5.5131   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4326   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.3133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.3226   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.1678   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.9921    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.2866    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.1654    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.5118    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    1.3784    2.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    2.5481    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7400    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.7840    3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.5751    3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.6845    4.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.6067    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.9574    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.2775   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.9673   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.9489   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.1340   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -4.1121   -2.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -3.3731   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -4.5858   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -5.9452    0.3357 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5866   -5.8016    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -6.1549   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -7.2799    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.4097    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -2.6145    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.2040    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.5650   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    1.6117   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8277   -4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.9485   -5.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    3.1481   -6.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    3.8914   -4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    3.6789   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5627   -2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    2.5414   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    5.9493   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    6.2825    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    5.1743    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    3.2522    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.3447    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1988    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    1.6498    3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.8190    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    2.8375    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.6753    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.4774    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.3333    4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.4322    5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.2755    3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -2.4623    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.7860   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -3.9299   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -7.7984   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.4752    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.4946    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0856   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    4.7636   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39  2  1  0
 40  4  2  0
 16  7  1  0
 31 19  1  0
 40 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 34 61  1  0
 37 62  1  0
M  END

  Mrv1652308171913482D          

 40 44  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 15 27  1  0  0  0  0
 14 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0124756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C3C(O1)=CC(=O)C=C3OC(C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1)=C2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O15S/c1-8-2-11-17-14(35-8)5-10(26)6-15(17)36-21(9-3-12(27)23(13(28)4-9)39-40(32,33)34)22(11)38-24-20(31)19(30)18(29)16(7-25)37-24/h2-6,16,18-20,24-25,27-31H,7H2,1H3,(H,32,33,34)

> <INCHI_KEY>
LQQIYYZIDRNUKH-UHFFFAOYSA-N

> <FORMULA>
C24H22O15S

> <MOLECULAR_WEIGHT>
582.49

> <EXACT_MASS>
582.067941182

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16267048658492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-2.7810935223534714

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.545978379278566

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4289536517148553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092357446224

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999994

> <JCHEM_REFRACTIVITY>
136.4679

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0124756
     RDKit          3D
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.7090    5.5131   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4326   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.3133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.3226   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.1678   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.9921    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.2866    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.1654    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.5118    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    1.3784    2.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    2.5481    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7400    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.7840    3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.5751    3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.6845    4.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.6067    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.9574    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.2775   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.9673   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.9489   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.1340   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -4.1121   -2.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -3.3731   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -4.5858   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -5.9452    0.3357 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5866   -5.8016    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -6.1549   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -7.2799    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.4097    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -2.6145    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.2040    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.5650   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    1.6117   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8277   -4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.9485   -5.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    3.1481   -6.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    3.8914   -4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    3.6789   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5627   -2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    2.5414   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    5.9493   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    6.2825    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    5.1743    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    3.2522    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.3447    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1988    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    1.6498    3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.8190    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    2.8375    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.6753    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.4774    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.3333    4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.4322    5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.2755    3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -2.4623    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.7860   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -3.9299   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -7.7984   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.4752    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.4946    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0856   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    4.7636   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39  2  1  0
 40  4  2  0
 16  7  1  0
 31 19  1  0
 40 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 34 61  1  0
 37 62  1  0
M  END

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       9.336  -6.930   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.876  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.796  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15                                                       
CONECT   28   14    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0124756
HETATM    1  C1  UNL     1      -1.709   5.513  -0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.096   4.433  -0.823  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.543   3.313  -0.236  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.020   2.323  -1.010  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.604   1.168  -0.497  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.592   0.992   0.874  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.470   0.287   1.529  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.455   1.165   1.986  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.677   0.512   2.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.704   1.378   2.783  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.974   2.548   2.116  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.483  -0.740   2.965  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.481  -0.784   3.911  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.148  -0.575   3.719  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.980  -1.685   4.510  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.051  -0.607   2.636  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.055  -1.957   2.246  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.138   0.278  -1.397  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.785  -0.967  -1.021  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.928  -1.949  -1.997  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.591  -3.134  -1.723  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.737  -4.112  -2.691  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.127  -3.373  -0.475  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.780  -4.586  -0.250  1.00  0.00           O  
HETATM   25  S1  UNL     1       2.937  -5.945   0.336  1.00  0.00           S  
HETATM   26  O9  UNL     1       2.587  -5.802   1.786  1.00  0.00           O  
HETATM   27  O10 UNL     1       1.663  -6.155  -0.437  1.00  0.00           O  
HETATM   28  O11 UNL     1       3.946  -7.280   0.189  1.00  0.00           O  
HETATM   29  C17 UNL     1       2.992  -2.410   0.493  1.00  0.00           C  
HETATM   30  O12 UNL     1       3.523  -2.614   1.765  1.00  0.00           O  
HETATM   31  C18 UNL     1       2.315  -1.204   0.204  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.061   0.565  -2.708  1.00  0.00           O  
HETATM   33  C19 UNL     1       0.532   1.612  -3.226  1.00  0.00           C  
HETATM   34  C20 UNL     1       0.500   1.828  -4.613  1.00  0.00           C  
HETATM   35  C21 UNL     1      -0.062   2.948  -5.135  1.00  0.00           C  
HETATM   36  O14 UNL     1      -0.093   3.148  -6.412  1.00  0.00           O  
HETATM   37  C22 UNL     1      -0.610   3.891  -4.294  1.00  0.00           C  
HETATM   38  C23 UNL     1      -0.579   3.679  -2.928  1.00  0.00           C  
HETATM   39  O15 UNL     1      -1.089   4.563  -2.136  1.00  0.00           O  
HETATM   40  C24 UNL     1      -0.014   2.541  -2.382  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.526   5.949  -0.603  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.912   6.282   0.193  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.043   5.174   0.992  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.543   3.252   0.827  1.00  0.00           H  
HETATM   45  H5  UNL     1      -0.936  -0.345   0.714  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.036   0.199   1.137  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.384   1.650   3.830  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.672   0.819   2.937  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.163   2.838   1.646  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.488  -1.675   2.390  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.148  -1.477   3.802  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.117   0.333   4.320  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.373  -1.432   5.268  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.883  -0.275   3.173  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.561  -2.462   2.955  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.511  -1.786  -2.999  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.340  -3.930  -3.606  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.683  -7.798  -0.630  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.008  -3.475   1.966  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.267  -0.495   1.011  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.932   1.086  -5.237  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.041   4.764  -4.748  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   39
CONECT    3    4   44
CONECT    4    5   40   40
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   45
CONECT    8    9
CONECT    9   10   12   46
CONECT   10   11   47   48
CONECT   11   49
CONECT   12   13   14   50
CONECT   13   51
CONECT   14   15   16   52
CONECT   15   53
CONECT   16   17   54
CONECT   17   55
CONECT   18   19   32
CONECT   19   20   20   31
CONECT   20   21   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   24   29
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   58
CONECT   29   30   31   31
CONECT   30   59
CONECT   31   60
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   61
CONECT   35   36   36   37
CONECT   37   38   38   62
CONECT   38   39   40
END

HMDB0124756
     RDKit          3D
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.7090    5.5131   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    4.4326   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.3133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.3226   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.1678   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.9921    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.2866    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.1654    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.5118    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    1.3784    2.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    2.5481    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7400    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.7840    3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.5751    3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.6845    4.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.6067    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.9574    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.2775   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.9673   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.9489   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.1340   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -4.1121   -2.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -3.3731   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -4.5858   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -5.9452    0.3357 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5866   -5.8016    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -6.1549   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -7.2799    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.4097    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -2.6145    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.2040    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.5650   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    1.6117   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8277   -4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.9485   -5.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    3.1481   -6.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    3.8914   -4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    3.6789   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5627   -2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    2.5414   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    5.9493   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    6.2825    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    5.1743    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    3.2522    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.3447    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1988    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    1.6498    3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.8190    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    2.8375    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.6753    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.4774    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.3333    4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.4322    5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.2755    3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -2.4623    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.7860   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -3.9299   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -7.7984   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.4752    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.4946    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0856   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    4.7636   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39  2  1  0
 40  4  2  0
 16  7  1  0
 31 19  1  0
 40 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 34 61  1  0
 37 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[2,6-Dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulphanylium	Generator
{[6-({3-[3,5-dihydroxy-4-(sulphooxy)phenyl]-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium	HMDB

Chemical Formula

C₂₄H₂₂O₁₅S

Average Molecular Weight

582.49

Monoisotopic Molecular Weight

582.067941182

IUPAC Name

[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl]oxidanesulfonic acid

Traditional Name

[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C3C(O1)=CC(=O)C=C3OC(C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1)=C2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H22O15S/c1-8-2-11-17-14(35-8)5-10(26)6-15(17)36-21(9-3-12(27)23(13(28)4-9)39-40(32,33)34)22(11)38-24-20(31)19(30)18(29)16(7-25)37-24/h2-6,16,18-20,24-25,27-31H,7H2,1H3,(H,32,33,34)

InChI Key

LQQIYYZIDRNUKH-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
Monohydroxyflavonoid
Hydroxyflavonoid
3'-hydroxyflavonoid
Hexose monosaccharide
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Arylsulfate
1-benzopyran
Benzopyran
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0124756)

Plant

Plant (HMDB: HMDB0124756)

Process

Not Available

Role

Not Available

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
logP	0.34	ALOGPS
logP	-2.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.47 m³·mol⁻¹	ChemAxon
Polarizability	53.16 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]+	230.883	31661259
DarkChem	[M-H]-	225.129	31661259
DeepCCS	[M+H]+	227.128	30932474
DeepCCS	[M-H]-	224.985	30932474
DeepCCS	[M-2H]-	258.225	30932474
DeepCCS	[M+Na]+	233.266	30932474
AllCCS	[M+H]+	224.7	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	226.1	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	223.0	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1)=C2OC1OC(CO)C(O)C(O)C1O	7944.4	Standard polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1)=C2OC1OC(CO)C(O)C(O)C1O	4439.5	Standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1)=C2OC1OC(CO)C(O)C(O)C1O	5233.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5080.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	5087.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	5032.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	5015.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	5042.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5120.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	4954.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #10	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	4987.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #11	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4915.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #12	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4921.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #13	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	4948.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #14	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4932.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #15	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	4924.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #16	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	4950.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	4945.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	4910.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	4954.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	4990.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	4994.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #7	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	4957.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #8	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	4934.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TMS,isomer #9	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	4960.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	4844.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #10	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4837.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #11	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	4830.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #12	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	4819.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #13	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	4870.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #14	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	4839.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #15	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	4899.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #16	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4833.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #17	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4848.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #18	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	4839.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #19	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4840.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	4805.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #20	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	4808.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #21	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	4846.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #22	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4832.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #23	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4801.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #24	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4810.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #25	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4816.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	4852.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	4855.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	4845.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4824.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #7	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4832.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #8	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	4866.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,3TMS,isomer #9	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	4842.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4740.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #10	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	4755.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #11	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4757.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #12	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4753.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #13	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4725.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #14	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4766.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #15	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4736.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #16	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	4772.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #17	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4768.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #18	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4740.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #19	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	4746.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4755.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #20	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	4770.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #21	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4757.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #22	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	4726.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #23	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	4741.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #24	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4738.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #25	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4723.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	4755.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	4736.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	4751.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	4721.8	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #7	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	4723.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #8	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	4769.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,4TMS,isomer #9	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	4749.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5318.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O1	5318.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	5303.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	5295.5	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	5308.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5357.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #1	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O1	5384.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #10	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O1	5425.1	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #11	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O1	5375.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #12	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O1	5383.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #13	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	5432.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #14	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	5390.6	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #15	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	5420.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #16	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	5419.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #2	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	5396.7	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #3	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	5386.9	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #4	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	5383.4	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #5	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5432.2	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #6	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2OC2OC(CO)C(O)C(O)C2O)O1	5445.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #7	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	5374.0	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #8	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	5388.3	Semi standard non polar	33892256
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #9	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	5373.8	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 - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS ("[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?????-sulfanylium,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 10V, Positive-QTOF	splash10-0g59-0000960000-9421f08045d4e0f1fdb2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 20V, Positive-QTOF	splash10-0uki-0105910000-d956d24152df8fc2c29d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 40V, Positive-QTOF	splash10-0kn9-2669710000-6607b4f7f94ac3d0d420	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 10V, Negative-QTOF	splash10-00lr-1200690000-2aa3ee15aef45c1b3bbb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 20V, Negative-QTOF	splash10-014r-1204930000-3e7cbc6cd16a840f822b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 40V, Negative-QTOF	splash10-00li-7209400000-97749f6b212832e398a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 10V, Negative-QTOF	splash10-0159-0000960000-ed41bf60ef9d612376ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 20V, Negative-QTOF	splash10-00lr-0000690000-b6fe7988a4ac3d39a9b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 40V, Negative-QTOF	splash10-000i-5219110000-c4fd4fb00281f778cab5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 10V, Positive-QTOF	splash10-00dr-0003930000-14204f3a447c4914d363	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 20V, Positive-QTOF	splash10-000i-0009310000-76ea3b3bed367780d3d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium 40V, Positive-QTOF	splash10-0abi-5109640000-934c0c45aed21848acea	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

FDB083679

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159948

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium (HMDB0124756)

MOL for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

3D MOL for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

3D SDF for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

3D-SDF for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

PDB for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

3D PDB for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

SMILES for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

INCHI for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

Structure for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

3D Structure for HMDB0124756 ([2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra