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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:57:25 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035909

Secondary Accession Numbers

HMDB35909

Metabolite Identification

Common Name

Glaucarubol 15-O-beta-D-glucopyranoside

Description

Blumenol C O-[apiosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Blumenol C O-[apiosyl-(1->6)-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308472D          

 39 44  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
    1.4289    0.8250    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
    0.3268    2.6749    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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    2.4750    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 28 11  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 26  1  0  0  0  0
 37 12  1  0  0  0  0
 37 22  1  0  0  0  0
 38 13  1  0  0  0  0
 38 21  1  0  0  0  0
 39 18  1  0  0  0  0
 39 22  1  0  0  0  0
M  END

HMDB0035909
     RDKit          3D
Glaucarubol 15-O-beta-D-glucopyranoside
 77 82  0  0  0  0  0  0  0  0999 V2000
   -4.9332    2.7658   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.7749   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.9062   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    0.9637    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    1.6007    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.6067    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.3948    2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.0927   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -1.2763   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.7042   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.3743   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.2628   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    2.0412   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    1.9475   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    2.9802   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.6646   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.3228   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.3851   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.9477   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.0271    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -2.1053    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.7267   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    0.2596    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.0328    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.2060   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0227   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    1.0976   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.2719   -1.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.4057   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.0363    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.6539    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.2382    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -2.6395    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -2.0044    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -2.7804    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -2.3326   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1897   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.1241   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.5394    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    3.7111   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    2.3994   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    2.9794   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    2.7081   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.0859    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.2205    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.4202    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.0276    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.0442   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.8839   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -1.6246    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.0801   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    1.0298   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.4922   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.7744   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.8836    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.7015    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.4261    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -3.0609    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -2.1794    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.5381   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.7487    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.6640    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.2409    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.8382   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.4141   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    3.0131   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -1.2646   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.3345    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.2544    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.3389    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.9017    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.0523    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -2.0759    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -3.5300    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.4356   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.9196   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.1240    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
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 27 28  1  0
 16 29  1  0
 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 10  2  1  0
 38 12  1  0
 39  8  1  0
 27 18  1  0
 38 29  1  0
 39 34  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
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 18 56  1  0
 20 57  1  0
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 22 60  1  0
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 25 63  1  0
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 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END


  Mrv0541 05061308472D          

 39 44  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
    1.4289    0.8250    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
    0.3268    2.6749    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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    2.4750    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
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
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    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 28 11  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 26  1  0  0  0  0
 37 12  1  0  0  0  0
 37 22  1  0  0  0  0
 38 13  1  0  0  0  0
 38 21  1  0  0  0  0
 39 18  1  0  0  0  0
 39 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035909

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3

> <INCHI_KEY>
LEELVKKBWHNOAU-UHFFFAOYSA-N

> <FORMULA>
C26H38O13

> <MOLECULAR_WEIGHT>
558.5721

> <EXACT_MASS>
558.231241302

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66118444914008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.162701848

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19445236677389

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87575234352201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083710751861

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
127.55129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035909
     RDKit          3D
Glaucarubol 15-O-beta-D-glucopyranoside
 77 82  0  0  0  0  0  0  0  0999 V2000
   -4.9332    2.7658   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.7749   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.9062   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    0.9637    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    1.6007    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.6067    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.3948    2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.0927   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -1.2763   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.7042   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.3743   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.2628   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    2.0412   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    1.9475   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    2.9802   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.6646   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.3228   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.3851   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.9477   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.0271    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -2.1053    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.7267   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    0.2596    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.0328    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.2060   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0227   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    1.0976   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.2719   -1.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.4057   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.0363    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.6539    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.2382    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -2.6395    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -2.0044    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -2.7804    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -2.3326   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1897   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.1241   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.5394    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    3.7111   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    2.3994   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    2.9794   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    2.7081   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.0859    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.2205    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.4202    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.0276    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.0442   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.8839   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -1.6246    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.0801   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    1.0298   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.4922   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.7744   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.8836    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.7015    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.4261    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -3.0609    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -2.1794    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.5381   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.7487    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.6640    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.2409    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.8382   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.4141   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    3.0131   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -1.2646   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.3345    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.2544    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.3389    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.9017    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.0523    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -2.0759    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -3.5300    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.4356   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.9196   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.1240    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 10  2  1  0
 38 12  1  0
 39  8  1  0
 27 18  1  0
 38 29  1  0
 39 34  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.610   4.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.207   6.188   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.816   6.287   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   24                                                            
CONECT    4    8   11                                                       
CONECT    5   10   13                                                       
CONECT    6   12   27                                                       
CONECT    7   25   36                                                       
CONECT    8    1    4   10                                                  
CONECT    9    2   14   19                                                  
CONECT   10    5    8   24                                                  
CONECT   11    4   20   28                                                  
CONECT   12    6   15   37                                                  
CONECT   13    5   25   38                                                  
CONECT   14    9   18   25                                                  
CONECT   15   12   16   29                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   22   31                                                  
CONECT   18   14   21   39                                                  
CONECT   19    9   26   32                                                  
CONECT   20   11   24   33                                                  
CONECT   21   18   34   38                                                  
CONECT   22   17   37   39                                                  
CONECT   23   24   25   26                                                  
CONECT   24    3   10   20   23                                             
CONECT   25    7   13   14   23                                             
CONECT   26   19   23   35   36                                             
CONECT   27    6                                                            
CONECT   28   11                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   26                                                            
CONECT   36    7   26                                                       
CONECT   37   12   22                                                       
CONECT   38   13   21                                                       
CONECT   39   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0035909
HETATM    1  C1  UNL     1      -4.933   2.766  -2.246  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.838   1.775  -1.117  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.653   1.906  -0.126  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.603   0.964   1.007  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.001   1.601   2.205  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.157   0.607   1.208  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.130  -0.395   2.208  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.571  -0.093  -0.041  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.561  -1.276  -0.177  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.775   0.704  -1.264  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.607   1.374  -1.891  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.420   1.263  -0.970  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.335   2.041  -1.420  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.835   1.948  -0.713  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.555   2.980  -0.520  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.278   0.665  -0.170  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.413   0.323  -0.950  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.600   0.385  -0.287  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.091  -0.948  -0.223  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.076  -1.027   0.724  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.053  -2.105   0.285  1.00  0.00           C  
HETATM   22  O7  UNL     1       6.567  -1.727  -0.946  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.753   0.260   1.048  1.00  0.00           C  
HETATM   24  O8  UNL     1       7.051  -0.033   1.484  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.880   1.206  -0.118  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.098   1.023  -0.754  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.707   1.098  -1.066  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.334   2.272  -1.643  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.263  -0.406  -0.094  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.194  -1.036   1.286  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.548  -1.654   1.673  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.717  -2.238   1.208  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.980  -2.639   2.499  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.959  -2.004   0.383  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.944  -2.780   0.982  1.00  0.00           O  
HETATM   36  O13 UNL     1      -1.742  -2.333  -0.934  1.00  0.00           O  
HETATM   37  C24 UNL     1      -1.413  -1.190  -1.655  1.00  0.00           C  
HETATM   38  C25 UNL     1      -1.100  -0.124  -0.619  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.228  -0.539   0.354  1.00  0.00           C  
HETATM   40  H1  UNL     1      -4.417   3.711  -1.967  1.00  0.00           H  
HETATM   41  H2  UNL     1      -4.447   2.399  -3.162  1.00  0.00           H  
HETATM   42  H3  UNL     1      -6.018   2.979  -2.392  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.382   2.708  -0.115  1.00  0.00           H  
HETATM   44  H5  UNL     1      -6.240   0.086   0.910  1.00  0.00           H  
HETATM   45  H6  UNL     1      -6.816   1.220   2.577  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.545   1.420   1.568  1.00  0.00           H  
HETATM   47  H8  UNL     1      -3.829  -0.028   3.062  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.165  -2.044  -0.859  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.481  -0.884  -0.713  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.942  -1.625   0.779  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.233   0.080  -2.098  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.352   1.030  -2.916  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.747   2.492  -2.029  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.798   1.774  -0.026  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.689   0.884   0.851  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.561   0.701   0.760  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.608  -1.426   1.669  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.503  -3.061   0.180  1.00  0.00           H  
HETATM   59  H20 UNL     1       6.818  -2.179   1.063  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.650  -2.538  -1.498  1.00  0.00           H  
HETATM   61  H22 UNL     1       5.244   0.749   1.910  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.383   0.664   2.092  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.904   2.241   0.321  1.00  0.00           H  
HETATM   64  H25 UNL     1       7.778   0.838  -0.075  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.050   0.414  -1.894  1.00  0.00           H  
HETATM   66  H27 UNL     1       4.975   3.013  -1.507  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.725  -1.265  -0.690  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.028  -0.334   2.092  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.952  -2.254   0.861  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.428  -2.339   2.540  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.287  -0.902   1.975  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.157  -3.052   0.701  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.556  -2.076   3.189  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.605  -3.530   1.505  1.00  0.00           H  
HETATM   75  H36 UNL     1      -0.435  -1.436  -2.168  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.105  -0.920  -2.430  1.00  0.00           H  
HETATM   77  H38 UNL     1      -1.883  -0.124   1.339  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3   10
CONECT    3    4   43
CONECT    4    5    6   44
CONECT    5   45
CONECT    6    7    8   46
CONECT    7   47
CONECT    8    9   10   39
CONECT    9   48   49   50
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   38   54
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   29   55
CONECT   17   18
CONECT   18   19   27   56
CONECT   19   20
CONECT   20   21   23   57
CONECT   21   22   58   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   65
CONECT   28   66
CONECT   29   30   38   67
CONECT   30   31   32   68
CONECT   31   69   70   71
CONECT   32   33   34   72
CONECT   33   73
CONECT   34   35   36   39
CONECT   35   74
CONECT   36   37
CONECT   37   38   75   76
CONECT   38   39
CONECT   39   77
END

HMDB0035909
     RDKit          3D
Glaucarubol 15-O-beta-D-glucopyranoside
 77 82  0  0  0  0  0  0  0  0999 V2000
   -4.9332    2.7658   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.7749   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.9062   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    0.9637    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    1.6007    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.6067    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.3948    2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.0927   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -1.2763   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.7042   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.3743   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.2628   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    2.0412   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    1.9475   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    2.9802   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.6646   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.3228   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.3851   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.9477   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.0271    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -2.1053    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.7267   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    0.2596    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.0328    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.2060   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0227   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    1.0976   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.2719   -1.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.4057   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.0363    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.6539    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.2382    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -2.6395    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -2.0044    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -2.7804    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -2.3326   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1897   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.1241   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.5394    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    3.7111   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    2.3994   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    2.9794   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    2.7081   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.0859    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.2205    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.4202    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.0276    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.0442   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.8839   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -1.6246    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.0801   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    1.0298   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.4922   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.7744   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.8836    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.7015    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.4261    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -3.0609    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -2.1794    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.5381   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.7487    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.6640    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.2409    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.8382   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.4141   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    3.0131   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -1.2646   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.3345    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.2544    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.3389    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.9017    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.0523    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -2.0759    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -3.5300    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.4356   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.9196   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.1240    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 10  2  1  0
 38 12  1  0
 39  8  1  0
 27 18  1  0
 38 29  1  0
 39 34  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glaucarubol 15-O-b-D-glucopyranoside	HMDB, Generator
Glaucarubol 15-O-β-D-glucopyranoside	Generator

Chemical Formula

C₂₆H₃₈O₁₃

Average Molecular Weight

558.5721

Monoisotopic Molecular Weight

558.231241302

IUPAC Name

4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one

Traditional Name

4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one

CAS Registry Number

89202-77-7

SMILES

CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14

InChI Identifier

InChI=1S/C26H38O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3

InChI Key

LEELVKKBWHNOAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Megastigmane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035909)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035909)

Source

Endogenous

Endogenous (HMDB: HMDB0035909)

Animal

Animal (HMDB: HMDB0035909)

Exogenous

Food

Food (HMDB: HMDB0035909)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035909)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035909)

Cellular process

Cell signaling (HMDB: HMDB0035909)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035909)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035909)

Nutrient

Nutrient (HMDB: HMDB0035909)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035909)

Emulsifier (HMDB: HMDB0035909)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	263 - 264 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	31 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.55 m³·mol⁻¹	ChemAxon
Polarizability	55.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	222.757	31661259
DarkChem	[M-H]-	213.814	31661259
DeepCCS	[M-2H]-	246.475	30932474
DeepCCS	[M+Na]+	221.9	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	223.3	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	225.9	32859911
AllCCS	[M-H]-	222.4	32859911
AllCCS	[M+Na-2H]-	223.9	32859911
AllCCS	[M+HCOO]-	225.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glaucarubol 15-O-beta-D-glucopyranoside	CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14	4002.1	Standard polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside	CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14	4084.9	Standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside	CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14	4697.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #1	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4482.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #2	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4488.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #3	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4454.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #4	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4429.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #5	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4463.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #6	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4476.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #7	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4485.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,isomer #8	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4457.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4388.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #10	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4440.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #11	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4442.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #12	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4445.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #13	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4428.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #14	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4366.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #15	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4388.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #16	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4388.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #17	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4382.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #18	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4371.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #19	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4369.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #2	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4402.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #20	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4375.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #21	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4370.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #22	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4362.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #23	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4432.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #24	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4444.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #25	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4424.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #26	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4442.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #27	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4431.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #28	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4448.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #3	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4442.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #4	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4443.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #5	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4440.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #6	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4428.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #7	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4464.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #8	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4392.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TMS,isomer #9	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4408.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4302.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #10	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4311.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #11	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4344.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #12	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4372.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #13	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4362.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #14	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4368.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #15	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4374.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #16	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4378.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #17	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4365.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #18	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4385.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #19	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4372.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4307.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #20	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4362.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #21	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4366.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #22	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4300.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #23	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4301.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #24	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4316.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #25	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4300.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #26	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4302.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #27	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4315.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #28	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4326.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #29	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4309.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4326.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #30	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4306.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #31	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4360.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #32	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4352.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #33	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4352.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #34	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4368.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #35	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4351.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #36	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4362.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #37	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4276.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #38	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4294.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #39	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4274.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4302.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #40	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4278.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #41	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4314.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #42	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4307.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #43	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4305.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #44	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4319.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #45	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4307.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #46	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4313.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #47	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4302.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #48	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4294.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #49	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4300.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4312.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #50	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4312.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #51	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4302.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #52	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4306.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #53	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4359.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #54	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4357.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #55	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4354.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #56	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4380.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4331.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #7	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4321.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #8	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4332.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,3TMS,isomer #9	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4308.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4161.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4199.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #11	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4201.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4229.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4193.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4188.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4216.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #16	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4207.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #17	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4181.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #18	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4198.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #19	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4214.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4192.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #20	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4203.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #21	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4207.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #22	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4238.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #23	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4201.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #24	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4199.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #25	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4219.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #26	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4240.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #27	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4236.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #28	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4259.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #29	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4236.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4153.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #30	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4230.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #31	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4256.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #32	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4244.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #33	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4250.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #34	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4250.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #35	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4244.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #36	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4161.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #37	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4192.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #38	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4158.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #39	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4180.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4175.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #40	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4195.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #41	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4168.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #42	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4192.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #43	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4199.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #44	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4202.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #45	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4194.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #46	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4201.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #47	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4177.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #48	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4194.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #49	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4204.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4215.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #50	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4208.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #51	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4202.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #52	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4236.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #53	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4230.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #54	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4233.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #55	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C)OCC13C42	4239.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #56	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4163.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #57	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4142.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #58	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4156.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #59	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4166.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4202.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #60	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4171.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #61	CC1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4163.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #62	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4195.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #63	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4191.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #64	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4191.6	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #65	CC1=CC(O)C(O[Si](C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4205.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #66	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4182.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #67	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4183.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #68	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4178.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #69	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4196.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4171.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #70	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4235.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3C(C)C(O[Si](C)(C)C)C4(O)OCC13C42	4197.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC13C42	4205.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #1	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4702.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #2	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4715.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #3	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4672.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4648.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #5	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4669.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #6	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4699.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #7	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4709.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,1TBDMS,isomer #8	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4678.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4803.7	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #10	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4844.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #11	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4867.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #12	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4870.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #13	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4847.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4780.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #15	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4788.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #16	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4805.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #17	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4808.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #18	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4782.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4766.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #2	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4817.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4785.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #21	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4789.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #22	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4766.9	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #23	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O)C4(O)OCC13C42	4828.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #24	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4847.1	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #25	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4816.3	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #26	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O)C4(O)OCC13C42	4857.4	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #27	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4841.8	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #28	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O)C4(O)OCC13C42	4857.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #3	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4844.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #4	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4860.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #5	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4860.0	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #6	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O)OCC13C42	4837.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #7	CC1=CC(O)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4880.5	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4813.2	Semi standard non polar	33892256
Glaucarubol 15-O-beta-D-glucopyranoside,2TBDMS,isomer #9	CC1=CC(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C1CC1OC(=O)C(OC3OC(CO)C(O)C(O)C3O)C3C(C)C(O)C4(O[Si](C)(C)C(C)(C)C)OCC13C42	4832.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-3300390000-37cb9c4f9c6c6bcd31d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (1 TMS) - 70eV, Positive	splash10-03xr-5500049000-b43e44d79ef4c7229e3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS ("Glaucarubol 15-O-beta-D-glucopyranoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-054n-0009070000-497fdbb7f21394dd6737	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-004j-0009000000-ef045fd2393897d0d72d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-009j-0119000000-6398e86d054eb0f42409	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-08i1-0103190000-43a145773c476d209df7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-004j-1209020000-113e07a54cf42e5ac5f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-07dt-2209000000-be3e5cc6184fe2c2e5fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0a4i-0003090000-fbdd4d107c3ccaaa1165	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0a4j-0105190000-87ddd96d61494fed8eab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-052v-7104910000-cdb84e1d9680874337dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a4i-0000090000-d14e2fd45b4c4cd0b3bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0a4i-0102290000-5a8d89c58f029b613875	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucarubol 15-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-004j-2009000000-0adc2302724db2cfb937	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB008624

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85192078

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glaucarubol 15-O-beta-D-glucopyranoside (HMDB0035909)

MOL for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

3D MOL for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

3D SDF for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

3D-SDF for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

PDB for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

3D PDB for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

SMILES for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

INCHI for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

Structure for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

3D Structure for HMDB0035909 (Glaucarubol 15-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra