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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:15 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038235

Secondary Accession Numbers

HMDB38235

Metabolite Identification

Common Name

Rhamnazin 3-sophoroside

Description

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

Structure

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

  Mrv0541 05061310192D          

 46 50  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  1  1  0  0  0  0
 40 11  1  0  0  0  0
 41  2  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 42 25  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 29  1  0  0  0  0
 45 26  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  END

HMDB0038235
     RDKit          3D
Rhamnazin 3-sophoroside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.2818    7.0560    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    5.7672   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    4.6412    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    4.7864    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    3.6338    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.8422    2.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3962    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.2140    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.2741    2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0041    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.1165    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.4486    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.4640    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -3.6955    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -4.7934    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -5.9602    1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -3.5067    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.6554    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -2.7733   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7849   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.4245   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.7769   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.5516   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.2920    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.1286    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    1.3147    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.1414    2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.0021   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    3.1161    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    2.2998   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    2.8638   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.0270   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.1404   -2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.0851    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.3456   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -2.5773    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.7488   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -3.6414   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -4.7630   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.3813   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -2.3490   -3.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.2567   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -1.2963   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    1.0551   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.2303    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    3.3911   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    7.1926    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    7.2977    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    7.7954   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    5.7569    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    3.2494    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4704    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -4.0037    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -4.9298    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -4.6443    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -6.3651    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -4.4414   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -2.4963   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.4371   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -3.6546   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -0.7789   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.7878   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    0.0791    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.5779    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.3114    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.4790    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.3931   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.1308    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    3.0594   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.2546   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3377   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.3571   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -2.7327    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -4.7356   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -5.6732   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.6724   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.6475   -4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.6079   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.3086   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.2233   -0.9148 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
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 38 40  1  0
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 41 42  1  0
 40 43  2  0
 34 44  1  0
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 46  3  1  0
 45  7  1  0
 21 12  1  0
 32 23  1  0
 43 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
 12 52  1  0
 14 53  1  0
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 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
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 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  0
 37 74  1  0
 39 75  1  0
 42 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
 46 80  1  0
M  END

  Mrv0541 05061310192D          

 46 50  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  1  1  0  0  0  0
 40 11  1  0  0  0  0
 41  2  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 42 25  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 29  1  0  0  0  0
 45 26  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038235

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3

> <INCHI_KEY>
WPIJGCCJUFCJAE-UHFFFAOYSA-N

> <FORMULA>
C29H34O17

> <MOLECULAR_WEIGHT>
654.5701

> <EXACT_MASS>
654.179599662

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
62.48838082293442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.6238828296666665

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.106188762150515

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.266476703494567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092596765386

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
150.65340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038235
     RDKit          3D
Rhamnazin 3-sophoroside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.2818    7.0560    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    5.7672   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    4.6412    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    4.7864    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    3.6338    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.8422    2.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3962    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.2140    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.2741    2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0041    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.1165    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.4486    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.4640    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -3.6955    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -4.7934    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -5.9602    1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -3.5067    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.6554    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -2.7733   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7849   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.4245   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.7769   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.5516   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.2920    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.1286    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    1.3147    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.1414    2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.0021   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    3.1161    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    2.2998   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    2.8638   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.0270   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.1404   -2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.0851    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.3456   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -2.5773    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.7488   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -3.6414   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -4.7630   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.3813   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -2.3490   -3.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.2567   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -1.2963   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    1.0551   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.2303    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    3.3911   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    7.1926    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    7.2977    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7139    5.7569    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    3.2494    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4704    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -4.0037    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -4.9298    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -4.6443    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -6.3651    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -4.4414   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -2.4963   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.4371   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -3.6546   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -0.7789   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.7878   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    0.0791    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.5779    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.3114    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.4790    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.3931   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.1308    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    3.0594   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.2546   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3377   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.3571   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -2.7327    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -4.7356   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -5.6732   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.6724   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.6475   -4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.6079   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.3086   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.2233   -0.9148 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
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  7  8  1  0
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  8 10  1  0
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 32 23  1  0
 43 35  1  0
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 43 79  1  0
 46 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   14                                                       
CONECT    6   11   13                                                       
CONECT    7   11   15                                                       
CONECT    8   16   30                                                       
CONECT    9   17   31                                                       
CONECT   10    3    5   25                                                  
CONECT   11    6    7   40                                                  
CONECT   12    4   14   32                                                  
CONECT   13    6   18   33                                                  
CONECT   14    5   12   41                                                  
CONECT   15    7   18   42                                                  
CONECT   16    8   19   43                                                  
CONECT   17    9   20   44                                                  
CONECT   18   13   15   21                                                  
CONECT   19   16   22   34                                                  
CONECT   20   17   23   35                                                  
CONECT   21   18   26   36                                                  
CONECT   22   19   24   37                                                  
CONECT   23   20   27   38                                                  
CONECT   24   22   28   39                                                  
CONECT   25   10   26   42                                                  
CONECT   26   21   25   45                                                  
CONECT   27   23   29   46                                                  
CONECT   28   24   43   46                                                  
CONECT   29   27   44   45                                                  
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40    1   11                                                       
CONECT   41    2   14                                                       
CONECT   42   15   25                                                       
CONECT   43   16   28                                                       
CONECT   44   17   29                                                       
CONECT   45   26   29                                                       
CONECT   46   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0038235
HETATM    1  C1  UNL     1      -3.282   7.056   0.251  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.576   5.767  -0.197  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.926   4.641   0.347  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.989   4.786   1.330  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.357   3.634   1.851  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.439   3.842   2.820  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.699   2.396   1.358  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.128   1.214   1.802  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.248   1.274   2.720  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.490  -0.004   1.275  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.847  -1.116   1.794  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.495  -1.449   1.424  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.956  -2.464   2.134  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.092  -3.695   1.556  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.615  -4.793   2.396  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.658  -5.960   1.599  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.869  -3.507   0.234  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.910  -2.655   0.558  1.00  0.00           O  
HETATM   19  C12 UNL     1       0.841  -2.773  -0.663  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.306  -2.785  -1.985  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.704  -1.425  -0.097  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.935  -0.777  -0.242  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.857   0.552  -0.591  1.00  0.00           C  
HETATM   24  O10 UNL     1       2.217   1.292   0.578  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.602   1.129   0.778  1.00  0.00           C  
HETATM   26  C16 UNL     1       3.984   1.315   2.204  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.349   1.141   2.432  1.00  0.00           O  
HETATM   28  C17 UNL     1       4.358   2.002  -0.198  1.00  0.00           C  
HETATM   29  O12 UNL     1       4.913   3.116   0.365  1.00  0.00           O  
HETATM   30  C18 UNL     1       3.386   2.300  -1.338  1.00  0.00           C  
HETATM   31  O13 UNL     1       4.046   2.864  -2.421  1.00  0.00           O  
HETATM   32  C19 UNL     1       2.631   1.027  -1.737  1.00  0.00           C  
HETATM   33  O14 UNL     1       3.596   0.140  -2.201  1.00  0.00           O  
HETATM   34  C20 UNL     1      -2.436  -0.085   0.295  1.00  0.00           C  
HETATM   35  C21 UNL     1      -2.895  -1.346  -0.323  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.587  -2.577   0.168  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.026  -3.749  -0.478  1.00  0.00           C  
HETATM   38  C24 UNL     1      -3.776  -3.641  -1.617  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.225  -4.763  -2.279  1.00  0.00           O  
HETATM   40  C25 UNL     1      -4.124  -2.381  -2.165  1.00  0.00           C  
HETATM   41  O16 UNL     1      -4.878  -2.349  -3.308  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.339  -1.257  -4.021  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.649  -1.296  -1.466  1.00  0.00           C  
HETATM   44  O17 UNL     1      -2.966   1.055  -0.112  1.00  0.00           O  
HETATM   45  C28 UNL     1      -2.649   2.230   0.358  1.00  0.00           C  
HETATM   46  C29 UNL     1      -3.249   3.391  -0.129  1.00  0.00           C  
HETATM   47  H1  UNL     1      -2.176   7.193   0.358  1.00  0.00           H  
HETATM   48  H2  UNL     1      -3.842   7.298   1.172  1.00  0.00           H  
HETATM   49  H3  UNL     1      -3.610   7.795  -0.529  1.00  0.00           H  
HETATM   50  H4  UNL     1      -1.714   5.757   1.717  1.00  0.00           H  
HETATM   51  H5  UNL     1       0.122   3.249   3.315  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.037  -0.470   1.794  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.052  -4.004   1.231  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.938  -4.930   3.268  1.00  0.00           H  
HETATM   55  H9  UNL     1       2.615  -4.644   2.803  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.749  -6.365   1.583  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.206  -4.441  -0.179  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.556  -2.496  -0.140  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.049  -3.437  -0.600  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.731  -3.655  -2.207  1.00  0.00           H  
HETATM   61  H15 UNL     1      -0.129  -0.779  -0.440  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.789   0.788  -0.714  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.814   0.079   0.502  1.00  0.00           H  
HETATM   64  H18 UNL     1       3.450   0.578   2.852  1.00  0.00           H  
HETATM   65  H19 UNL     1       3.723   2.311   2.616  1.00  0.00           H  
HETATM   66  H20 UNL     1       5.727   0.479   1.803  1.00  0.00           H  
HETATM   67  H21 UNL     1       5.159   1.393  -0.645  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.066   3.131   1.317  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.679   3.059  -0.953  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.704   2.255  -2.853  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.948   1.338  -2.581  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.005   0.357  -3.051  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.015  -2.733   1.071  1.00  0.00           H  
HETATM   74  H28 UNL     1      -2.758  -4.736  -0.054  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.997  -5.673  -1.898  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.872  -1.672  -4.931  1.00  0.00           H  
HETATM   77  H31 UNL     1      -4.510  -0.647  -4.454  1.00  0.00           H  
HETATM   78  H32 UNL     1      -6.053  -0.608  -3.456  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.895  -0.309  -1.858  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.991   3.223  -0.915  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   50
CONECT    5    6    7    7
CONECT    6   51
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11   34   34
CONECT   11   12
CONECT   12   13   21   52
CONECT   13   14
CONECT   14   15   17   53
CONECT   15   16   54   55
CONECT   16   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61
CONECT   22   23
CONECT   23   24   32   62
CONECT   24   25
CONECT   25   26   28   63
CONECT   26   27   64   65
CONECT   27   66
CONECT   28   29   30   67
CONECT   29   68
CONECT   30   31   32   69
CONECT   31   70
CONECT   32   33   71
CONECT   33   72
CONECT   34   35   44
CONECT   35   36   36   43
CONECT   36   37   73
CONECT   37   38   38   74
CONECT   38   39   40
CONECT   39   75
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   76   77   78
CONECT   43   79
CONECT   44   45
CONECT   45   46   46
CONECT   46   80
END

HMDB0038235
     RDKit          3D
Rhamnazin 3-sophoroside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.2818    7.0560    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    5.7672   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    4.6412    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    4.7864    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    3.6338    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.8422    2.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3962    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.2140    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.2741    2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0041    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.1165    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.4486    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.4640    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -3.6955    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -4.7934    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -5.9602    1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -3.5067    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.6554    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -2.7733   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7849   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.4245   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.7769   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.5516   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.2920    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.1286    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    1.3147    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.1414    2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.0021   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    3.1161    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    2.2998   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    2.8638   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.0270   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.1404   -2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.0851    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.3456   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -2.5773    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.7488   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -3.6414   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -4.7630   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.3813   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -2.3490   -3.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.2567   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -1.2963   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    1.0551   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.2303    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    3.3911   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    7.1926    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    7.2977    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    7.7954   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    5.7569    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    3.2494    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.4704    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -4.0037    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -4.9298    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -4.6443    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -6.3651    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -4.4414   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -2.4963   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.4371   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -3.6546   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -0.7789   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.7878   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    0.0791    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.5779    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.3114    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.4790    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.3931   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.1308    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    3.0594   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.2546   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3377   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.3571   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -2.7327    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -4.7356   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -5.6732   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.6724   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.6475   -4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.6079   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.3086   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.2233   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₇

Average Molecular Weight

654.5701

Monoisotopic Molecular Weight

654.179599662

IUPAC Name

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

Traditional Name

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

CAS Registry Number

259234-18-9

SMILES

COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3

InChI Key

WPIJGCCJUFCJAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038235)
Cytoplasm (HMDB: HMDB0038235)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038235)

Source

Exogenous

Exogenous (HMDB: HMDB0038235)

Food

Food (HMDB: HMDB0038235)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038235)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038235)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.11 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.65 m³·mol⁻¹	ChemAxon
Polarizability	62.49 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]+	247.462	31661259
DarkChem	[M-H]-	236.299	31661259
DeepCCS	[M+H]+	245.622	30932474
DeepCCS	[M-H]-	243.621	30932474
DeepCCS	[M-2H]-	276.861	30932474
DeepCCS	[M+Na]+	251.534	30932474
AllCCS	[M+H]+	240.3	32859911
AllCCS	[M+H-H2O]+	239.3	32859911
AllCCS	[M+NH4]+	241.2	32859911
AllCCS	[M+Na]+	241.4	32859911
AllCCS	[M-H]-	237.6	32859911
AllCCS	[M+Na-2H]-	240.4	32859911
AllCCS	[M+HCOO]-	243.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhamnazin 3-sophoroside	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1	5529.7	Standard polar	33892256
Rhamnazin 3-sophoroside	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1	5281.5	Standard non polar	33892256
Rhamnazin 3-sophoroside	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1	5878.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rhamnazin 3-sophoroside,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5641.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5668.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5663.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5669.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5657.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5652.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5624.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5646.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5686.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5457.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5486.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5490.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5485.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5458.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5479.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5512.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5506.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5467.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5489.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5464.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5460.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5479.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5514.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5462.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5482.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5457.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5474.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5509.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5477.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5450.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5469.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5447.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5494.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5481.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5470.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5504.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5479.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5473.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5498.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5432.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5451.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5409.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5435.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5485.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5518.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5296.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5273.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5226.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5248.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5303.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5225.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5261.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5212.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5237.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5290.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5257.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5262.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5213.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5238.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5269.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5251.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5249.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5311.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5245.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #27	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5246.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5290.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5363.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5258.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5329.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5355.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5311.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5332.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5364.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5293.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5309.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5270.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5290.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5327.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5276.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5312.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5273.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5294.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5323.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5293.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5287.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5345.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #47	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5289.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #48	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5297.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5329.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5222.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #50	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5284.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5318.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5279.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #53	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5297.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #54	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5356.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #55	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5293.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #56	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5257.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #57	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5272.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #58	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5312.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #59	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5293.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5252.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #60	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5285.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #61	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5350.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #62	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5288.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #63	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5302.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #64	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5327.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #65	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5288.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #66	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5250.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #67	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5267.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #68	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5304.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #69	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5288.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5295.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #70	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5282.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #71	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5342.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #72	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5286.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #73	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5295.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #74	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5323.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #75	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5279.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #76	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5282.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #77	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5330.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #78	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5266.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #79	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5285.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5274.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #80	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5314.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #81	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5303.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #82	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5327.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #83	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5320.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #84	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)OC2=C1	5323.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5236.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5840.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5853.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5887.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5887.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5840.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5879.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5853.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5856.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,1TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5863.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5850.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5871.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5851.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5855.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5825.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5824.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5881.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5869.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5842.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5854.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5829.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5854.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5819.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5885.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5841.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5855.8	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5828.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5820.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5883.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5839.5	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5829.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5822.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5854.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5863.4	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5830.2	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5820.6	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5875.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5821.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5840.9	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5846.0	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5824.3	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5847.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5813.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5805.1	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)OC2=C1	5867.7	Semi standard non polar	33892256
Rhamnazin 3-sophoroside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C(OC)=C3)OC2=C1	5877.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-4421189000-d6f1ee502c1bc84db887	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnazin 3-sophoroside 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 - Rhamnazin 3-sophoroside 10V, Positive-QTOF	splash10-001i-0209806000-36ff51f43ef958051952	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 20V, Positive-QTOF	splash10-001i-0109300000-4ed263f98e6f8141ab44	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 40V, Positive-QTOF	splash10-02ai-0509100000-5057e91337a421693e39	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 10V, Negative-QTOF	splash10-0fb9-2508629000-f45009e1058258ca3831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 20V, Negative-QTOF	splash10-01t9-1719502000-5e95620a6c8fa4130c62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 40V, Negative-QTOF	splash10-01t9-5729100000-5452d3ab721c10ee9be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 10V, Positive-QTOF	splash10-001i-0009002000-7878923458697bb4dc6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 20V, Positive-QTOF	splash10-0a60-0009009000-abe00817ddb21e4dfb81	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 40V, Positive-QTOF	splash10-001i-0009000000-cd0cdc6b37d83f81ed2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 10V, Negative-QTOF	splash10-0udi-0000009000-e7d6a15f6672b0ab549d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 20V, Negative-QTOF	splash10-0ufr-0005009000-ca749079ed723929fd76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnazin 3-sophoroside 40V, Negative-QTOF	splash10-004i-0019001000-34868cfb27f9cfb3dc08	2021-09-25	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

FDB017480

KNApSAcK ID

C00057295

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752322

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 Rhamnazin 3-sophoroside (HMDB0038235)

MOL for HMDB0038235 (Rhamnazin 3-sophoroside)

3D MOL for HMDB0038235 (Rhamnazin 3-sophoroside)

3D SDF for HMDB0038235 (Rhamnazin 3-sophoroside)

3D-SDF for HMDB0038235 (Rhamnazin 3-sophoroside)

PDB for HMDB0038235 (Rhamnazin 3-sophoroside)

3D PDB for HMDB0038235 (Rhamnazin 3-sophoroside)

SMILES for HMDB0038235 (Rhamnazin 3-sophoroside)

INCHI for HMDB0038235 (Rhamnazin 3-sophoroside)

Structure for HMDB0038235 (Rhamnazin 3-sophoroside)

3D Structure for HMDB0038235 (Rhamnazin 3-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra