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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:02 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040470

Secondary Accession Numbers

HMDB40470

Metabolite Identification

Common Name

5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]

Description

5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] is considered to be a flavonoid. 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and common buckwheats (Fagopyrum esculentum). This could make 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside].

Structure

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


  Mrv1652307301919592D          

 44 48  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
   -3.5724    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39  1  1  0  0  0  0
 39 16  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 42 28  1  0  0  0  0
 43 19  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END

HMDB0040470
     RDKit          3D
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]
 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8662    3.4513   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    3.1320   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.7910   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.7921   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5321   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -1.5742   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.5478   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.9634    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.5316    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.0751    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.1225    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.8889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -0.8551    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.2545    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -0.5034    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.7584    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    0.9975    3.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    0.8323    4.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.2568    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    2.0728    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.2733    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215    0.3202   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -1.1253    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -2.0805   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.0736   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -3.1414   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -2.3457   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -3.7088   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8153   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.1582   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.4957   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    2.5565   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.7343   -2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    2.2252   -3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.8258   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    0.6883   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.7387   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.5473    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    0.3039    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.0246    2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.7923    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -2.0990    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.5940   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.0909   -2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.9846   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    3.0115    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    4.5383   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.0873   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.4885   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.0588    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.6244    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.2208    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.9798    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.8189    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -2.3360    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.4355    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.0337    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    0.2237    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    1.1433    5.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.0033    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    2.4958    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2077    0.5161   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    0.8343   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -1.3257    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -2.9705   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -1.1749   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -3.6374   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0259   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.9319   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.8383   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    2.3510   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    2.9196   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    0.4888   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    2.7652   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829    2.4068    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    0.6578    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880   -2.1955    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -1.4252   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 35 44  1  0
 31  3  1  0
 43 36  1  0
 27  7  1  0
 44 30  1  0
 23 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
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 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 37 74  1  0
 38 75  1  0
 40 76  1  0
 42 77  1  0
 43 78  1  0
M  END


  Mrv1652307301919592D          

 44 48  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
   -3.5724    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39  1  1  0  0  0  0
 39 16  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 42 28  1  0  0  0  0
 43 19  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3

> <INCHI_KEY>
CEJOKNKJINIMGF-UHFFFAOYSA-N

> <FORMULA>
C28H34O16

> <MOLECULAR_WEIGHT>
626.56

> <EXACT_MASS>
626.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.59146507942794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
-2.0114669543333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.860951424241374

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211555072011796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
142.31069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040470
     RDKit          3D
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]
 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8662    3.4513   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    3.1320   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.7910   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.7921   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5321   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -1.5742   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.5478   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.9634    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.5316    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.0751    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.1225    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.8889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -0.8551    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.2545    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -0.5034    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.7584    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    0.9975    3.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    0.8323    4.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.2568    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    2.0728    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.2733    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215    0.3202   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -1.1253    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -2.0805   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.0736   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -3.1414   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -2.3457   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -3.7088   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8153   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.1582   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.4957   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    2.5565   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.7343   -2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    2.2252   -3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.8258   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    0.6883   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.7387   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.5473    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    0.3039    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.0246    2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.7923    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -2.0990    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.5940   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.0909   -2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.9846   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    3.0115    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    4.5383   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.0873   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.4885   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.0588    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.6244    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.2208    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.9798    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.8189    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -2.3360    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.4355    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.0337    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    0.2237    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    1.1433    5.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.0033    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    2.4958    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2077    0.5161   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    0.8343   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -1.3257    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -2.9705   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -1.1749   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -3.6374   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0259   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.9319   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.8383   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    2.3510   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    2.9196   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    0.4888   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    2.7652   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829    2.4068    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    0.6578    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880   -2.1955    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -1.4252   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 15 16  1  0
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
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 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
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 41 43  2  0
 35 44  1  0
 31  3  1  0
 43 36  1  0
 27  7  1  0
 44 30  1  0
 23 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
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 11 53  1  0
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 24 65  1  0
 25 66  1  0
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 34 71  1  0
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 35 73  1  0
 37 74  1  0
 38 75  1  0
 40 76  1  0
 42 77  1  0
 43 78  1  0
M  END

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2    3   10                                                       
CONECT    3    2   12                                                       
CONECT    4   10   13                                                       
CONECT    5   11   16                                                       
CONECT    6   11   17                                                       
CONECT    7   14   15                                                       
CONECT    8   18   29                                                       
CONECT    9   19   30                                                       
CONECT   10    2    4   15                                                  
CONECT   11    5    6   40                                                  
CONECT   12    3   13   31                                                  
CONECT   13    4   12   32                                                  
CONECT   14    7   20   33                                                  
CONECT   15    7   10   41                                                  
CONECT   16    5   20   39                                                  
CONECT   17    6   20   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19    9   26   43                                                  
CONECT   20   14   16   17                                                  
CONECT   21   18   22   34                                                  
CONECT   22   21   24   35                                                  
CONECT   23   25   26   36                                                  
CONECT   24   22   28   37                                                  
CONECT   25   23   27   38                                                  
CONECT   26   19   23   44                                                  
CONECT   27   25   40   43                                                  
CONECT   28   24   42   44                                                  
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39    1   16                                                       
CONECT   40   11   27                                                       
CONECT   41   15   17                                                       
CONECT   42   18   28                                                       
CONECT   43   19   27                                                       
CONECT   44   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0040470
HETATM    1  C1  UNL     1       0.866   3.451  -0.759  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.116   3.132  -1.342  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.393   1.791  -1.586  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.489   0.792  -1.276  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.765  -0.532  -1.518  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.938  -1.574  -1.245  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.354  -1.548  -0.701  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.395  -1.963   0.615  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.541  -1.532   1.210  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.440  -0.075   1.549  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.344   0.122   2.421  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.826  -1.889   0.519  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.769  -0.855   0.739  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.874  -1.254   1.444  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.937  -0.503   2.606  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.435   0.758   2.490  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.612   0.998   3.446  1.00  0.00           C  
HETATM   18  O7  UNL     1      -6.201   0.832   4.768  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.761   1.257   1.133  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.708   2.073   0.646  1.00  0.00           O  
HETATM   21  C13 UNL     1      -6.216   0.273   0.124  1.00  0.00           C  
HETATM   22  O9  UNL     1      -5.322   0.320  -0.970  1.00  0.00           O  
HETATM   23  C14 UNL     1      -6.167  -1.125   0.654  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.246  -2.081  -0.339  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.713  -2.074  -0.950  1.00  0.00           C  
HETATM   26  O11 UNL     1      -3.543  -3.141  -1.359  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.349  -2.346  -1.475  1.00  0.00           C  
HETATM   28  O12 UNL     1      -1.084  -3.709  -1.491  1.00  0.00           O  
HETATM   29  C17 UNL     1       3.007  -0.815  -2.096  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.906   0.158  -2.407  1.00  0.00           C  
HETATM   31  C19 UNL     1       3.619   1.496  -2.157  1.00  0.00           C  
HETATM   32  C20 UNL     1       4.565   2.556  -2.464  1.00  0.00           C  
HETATM   33  O13 UNL     1       4.251   3.734  -2.168  1.00  0.00           O  
HETATM   34  C21 UNL     1       5.872   2.225  -3.118  1.00  0.00           C  
HETATM   35  C22 UNL     1       6.233   0.826  -2.797  1.00  0.00           C  
HETATM   36  C23 UNL     1       6.694   0.688  -1.404  1.00  0.00           C  
HETATM   37  C24 UNL     1       6.888   1.739  -0.556  1.00  0.00           C  
HETATM   38  C25 UNL     1       7.337   1.547   0.757  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.597   0.304   1.241  1.00  0.00           C  
HETATM   40  O14 UNL     1       8.041   0.025   2.512  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.408  -0.792   0.398  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.664  -2.099   0.856  1.00  0.00           O  
HETATM   43  C28 UNL     1       6.965  -0.594  -0.892  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.162  -0.091  -2.991  1.00  0.00           O  
HETATM   45  H1  UNL     1       0.070   2.985  -1.397  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.760   3.011   0.254  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.685   4.538  -0.702  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.552   1.087  -0.832  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.673  -0.489  -0.703  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.578  -2.059   2.219  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.467   0.624   0.721  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.320   0.221   2.206  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.462   0.980   2.902  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.239  -2.819   0.966  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.796  -2.336   1.705  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.622   1.436   2.900  1.00  0.00           H  
HETATM   57  H13 UNL     1      -6.988   2.034   3.347  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.406   0.224   3.284  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.898   1.143   5.392  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.609   2.003   1.254  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.328   2.496   1.481  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.208   0.516  -0.314  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.657   0.834  -1.719  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.007  -1.326   1.355  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.943  -2.971  -0.031  1.00  0.00           H  
HETATM   66  H22 UNL     1      -3.101  -1.175  -1.505  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.136  -3.637  -2.112  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.309  -2.026  -2.555  1.00  0.00           H  
HETATM   69  H25 UNL     1      -0.132  -3.932  -1.365  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.240  -1.838  -2.294  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.721   2.351  -4.240  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.657   2.920  -2.828  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.046   0.489  -3.477  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.695   2.765  -0.871  1.00  0.00           H  
HETATM   75  H31 UNL     1       7.483   2.407   1.407  1.00  0.00           H  
HETATM   76  H32 UNL     1       8.234   0.658   3.249  1.00  0.00           H  
HETATM   77  H33 UNL     1       7.988  -2.196   1.808  1.00  0.00           H  
HETATM   78  H34 UNL     1       6.807  -1.425  -1.572  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   48
CONECT    5    6   29   29
CONECT    6    7
CONECT    7    8   27   49
CONECT    8    9
CONECT    9   10   12   50
CONECT   10   11   51   52
CONECT   11   53
CONECT   12   13   25   54
CONECT   13   14
CONECT   14   15   23   55
CONECT   15   16
CONECT   16   17   19   56
CONECT   17   18   57   58
CONECT   18   59
CONECT   19   20   21   60
CONECT   20   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   64
CONECT   24   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   68
CONECT   28   69
CONECT   29   30   70
CONECT   30   31   31   44
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   71   72
CONECT   35   36   44   73
CONECT   36   37   37   43
CONECT   37   38   74
CONECT   38   39   39   75
CONECT   39   40   41
CONECT   40   76
CONECT   41   42   43   43
CONECT   42   77
CONECT   43   78
END

HMDB0040470
     RDKit          3D
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]
 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8662    3.4513   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    3.1320   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.7910   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.7921   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5321   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -1.5742   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.5478   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.9634    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.5316    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.0751    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.1225    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.8889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -0.8551    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.2545    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -0.5034    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.7584    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    0.9975    3.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    0.8323    4.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.2568    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    2.0728    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.2733    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215    0.3202   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -1.1253    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -2.0805   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.0736   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -3.1414   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -2.3457   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -3.7088   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8153   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.1582   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.4957   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    2.5565   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.7343   -2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    2.2252   -3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.8258   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    0.6883   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.7387   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.5473    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    0.3039    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.0246    2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.7923    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -2.0990    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.5940   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.0909   -2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.9846   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    3.0115    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    4.5383   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.0873   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.4885   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.0588    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.6244    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.2208    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.9798    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.8189    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -2.3360    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.4355    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    2.0337    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    0.2237    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    1.1433    5.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.0033    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    2.4958    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2077    0.5161   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    0.8343   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -1.3257    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -2.9705   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -1.1749   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -3.6374   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0259   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.9319   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.8383   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    2.3510   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    2.9196   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    0.4888   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    2.7652   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829    2.4068    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    0.6578    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880   -2.1955    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -1.4252   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactoside	HMDB

Chemical Formula

C₂₈H₃₄O₁₆

Average Molecular Weight

626.56

Monoisotopic Molecular Weight

626.18468504

IUPAC Name

7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

114454-39-6

SMILES

COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3

InChI Key

CEJOKNKJINIMGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140560 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040470)
Cytoplasm (HMDB: HMDB0040470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040470)

Source

Exogenous

Food

Food (HMDB: HMDB0040470)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Common buckwheat (FooDB: FOOD00079)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0040470)
Poaceae (HMDB: HMDB0040470)

Not Available

Nutrient (HMDB: HMDB0040470)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	91 - 93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.87 g/L	ALOGPS
logP	-2	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.31 m³·mol⁻¹	ChemAxon
Polarizability	60.59 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]+	238.451	31661259
DarkChem	[M-H]-	234.081	31661259
DeepCCS	[M+H]+	240.26	30932474
DeepCCS	[M-H]-	237.891	30932474
DeepCCS	[M-2H]-	271.131	30932474
DeepCCS	[M+Na]+	246.527	30932474
AllCCS	[M+H]+	236.0	32859911
AllCCS	[M+H-H2O]+	235.0	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.1	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	235.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1	5176.6	Standard polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1	5157.6	Standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1	5659.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5489.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #2	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5471.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #3	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5457.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #4	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5455.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #5	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5455.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #6	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5497.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #7	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5497.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5493.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5518.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5385.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #10	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5358.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #11	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5366.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #12	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5370.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #13	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5385.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #14	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5370.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #15	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5337.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #16	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5373.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #17	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5368.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #18	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5381.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #19	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5395.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5382.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #20	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5370.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #21	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5343.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #22	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5370.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #23	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5366.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #24	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5383.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #25	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5344.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #26	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5312.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #27	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5380.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #28	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5394.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5357.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5374.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #30	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5334.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #31	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5422.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #32	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5393.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #33	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5359.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #34	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5408.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #35	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5376.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #36	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5391.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5379.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5395.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5427.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5405.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5373.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5369.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5230.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5244.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5302.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5225.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5195.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5216.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5213.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5267.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5194.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5161.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5221.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5204.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #20	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5279.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #21	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5206.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #22	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5176.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #23	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5314.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #24	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5230.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #25	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5196.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #26	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5284.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #27	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5247.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #28	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5255.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5208.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5213.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #30	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5207.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #31	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5213.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #32	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5241.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #33	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5204.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #34	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5169.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #35	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5193.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #36	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5189.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #37	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5216.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #38	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5175.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #39	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5141.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5227.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #40	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5202.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #41	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5223.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #42	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5187.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #43	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5156.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #44	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5247.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #45	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5191.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #46	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5154.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #47	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5222.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #48	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5182.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #49	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5216.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5280.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #50	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5219.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #51	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5220.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #52	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5247.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #53	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5209.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #54	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5179.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #55	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5217.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #56	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5239.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #57	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5202.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #58	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5172.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #59	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5275.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5216.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #60	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5212.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #61	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5178.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #62	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5246.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #63	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5211.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #64	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5249.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #65	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5212.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #66	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5232.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #67	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5209.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #68	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5175.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #69	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5250.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5184.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #70	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5179.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #71	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5143.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #72	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5212.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #73	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5175.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #74	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5208.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #75	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5253.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #76	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5193.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #77	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5160.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #78	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5227.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #79	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5188.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5229.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #80	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5227.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #81	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	5272.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #82	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	5233.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #83	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5241.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #84	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	5278.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],3TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5222.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5707.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5696.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5714.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5709.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5699.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5747.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5751.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5729.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],1TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5744.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5788.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5780.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5763.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5799.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5809.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5799.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5775.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5783.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5776.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5817.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5828.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5806.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5812.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5795.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #22	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5773.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #23	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5793.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #24	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5803.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #25	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5799.0	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #26	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5776.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #27	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5783.5	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #28	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5796.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #29	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5778.1	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5783.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #30	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5761.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #31	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5849.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #32	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5837.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #33	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5815.3	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #34	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5844.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #35	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5823.4	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #36	COC1=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5825.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5769.2	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5827.7	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5841.8	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5825.6	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	5803.9	Semi standard non polar	33892256
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside],2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5781.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-7745296000-d06ead046e8483aa1caa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4602119000-1a756064cf4f762f4146	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 10V, Positive-QTOF	splash10-0zfr-0338907000-cafe387f1dab15e734e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 20V, Positive-QTOF	splash10-0udi-0759500000-448a61fffbd4d1a4d9c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 40V, Positive-QTOF	splash10-0w39-0903100000-80b3b148993e4af9195f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 10V, Negative-QTOF	splash10-0h00-0436519000-bead963fe87120174eb0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 20V, Negative-QTOF	splash10-0udi-2559612000-ae3a10579b13564f5f81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 40V, Negative-QTOF	splash10-0udi-3669100000-359a799f4e46b996f479	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 10V, Negative-QTOF	splash10-004i-0003009000-4c29186d122873727a2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 20V, Negative-QTOF	splash10-0ufr-0109007000-853046342345be7b33d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 40V, Negative-QTOF	splash10-0uxr-0907002000-b07a2e420d0f442f68f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 10V, Positive-QTOF	splash10-0ufr-0008904000-962aa6eb98f83f3cc912	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 20V, Positive-QTOF	splash10-0udi-0009200000-dde81caeb46f1e701a7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] 40V, Positive-QTOF	splash10-0uxr-0809000000-a82085057639e39b218e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB020224

KNApSAcK ID

C00008438

Chemspider ID

24846558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] (HMDB0040470)

MOL for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

3D MOL for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

3D SDF for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

3D-SDF for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

PDB for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

3D PDB for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

SMILES for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

INCHI for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

Structure for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

3D Structure for HMDB0040470 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra