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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:44 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035165

Secondary Accession Numbers

HMDB35165

Metabolite Identification

Common Name

Cinncassiol A 19-glucoside

Description

Cinncassiol A 19-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Cinncassiol A 19-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 05061308162D          

 38 42  0  0  0  0            999 V2000
    1.0103    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    4.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    3.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0035165
     RDKit          3D
Cinncassiol A 19-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.3183    1.7411    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.0315    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.1718    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -0.2154    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.6989    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.1547    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -0.2174    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.0861    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.9702    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8192    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1620    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1011    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3755   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.3162   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -1.0265   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -1.9970   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.2237   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.9248    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.4500   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -0.0565   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4485   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -1.1347   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.4828   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -1.2072   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    0.0284   -2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.1002   -3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.0706   -1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    0.8650   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6471    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.0512   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    0.9671    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    0.6593    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.2223    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.1147    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.6509   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -1.0239   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.1088   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    2.3210   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.5804    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    2.0525    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.0599    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.3389    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -2.1887    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.0869    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.9010    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.2434   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3574   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.5429   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    0.1056    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.9520    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    2.4089    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    1.4052    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.0997   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    0.2211   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -1.1510   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -2.6779   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.8367   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -1.4585    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.0019   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -1.5299   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.8313   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.5978   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.7529   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -3.2146   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -2.1094   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.1483   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    2.6517    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.7479   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    1.7487    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2779    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    0.6072    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    1.4488    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.0618    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.8532    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -2.1537    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.2968    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -2.0012   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    2.9339   -1.2708 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 28 37  1  0
 37 38  1  0
 37  2  1  0
 17  8  1  0
 37 20  1  0
 35 22  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 38 78  1  0
M  END


  Mrv0541 05061308162D          

 38 42  0  0  0  0            999 V2000
    1.0103    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    4.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    3.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035165

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

> <INCHI_KEY>
CFJQVFNNHAUXCF-UHFFFAOYSA-N

> <FORMULA>
C26H40O12

> <MOLECULAR_WEIGHT>
544.5886

> <EXACT_MASS>
544.251976744

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09469645215007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.687726284

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.295457921497329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71885233895583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834131337893

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
127.46659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035165
     RDKit          3D
Cinncassiol A 19-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.3183    1.7411    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.0315    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.1718    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -0.2154    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.6989    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.1547    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -0.2174    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.0861    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.9702    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8192    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1620    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1011    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3755   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.3162   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -1.0265   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -1.9970   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.2237   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.9248    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.4500   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -0.0565   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4485   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -1.1347   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.4828   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -1.2072   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    0.0284   -2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.1002   -3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.0706   -1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    0.8650   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6471    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.0512   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    0.9671    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    0.6593    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.2223    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.1147    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.6509   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -1.0239   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.1088   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    2.3210   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.5804    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    2.0525    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.0599    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.3389    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -2.1887    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.0869    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.9010    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.2434   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3574   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.5429   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    0.1056    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.9520    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    2.4089    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    1.4052    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.0997   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    0.2211   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -1.1510   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -2.6779   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.8367   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -1.4585    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.0019   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -1.5299   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.8313   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.5978   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.7529   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -3.2146   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -2.1094   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.1483   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    2.6517    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.7479   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    1.7487    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2779    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    0.6072    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    1.4488    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.0618    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.8532    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -2.1537    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.2968    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -2.0012   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    2.9339   -1.2708 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 28 37  1  0
 37 38  1  0
 37  2  1  0
 17  8  1  0
 37 20  1  0
 35 22  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 38 78  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       1.886   2.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.586   0.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.631  -0.481   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.377   0.867   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.580  -1.555   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.143  -0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.316   0.317   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.207   1.870   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.480  -0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.157   0.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.187   0.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.368  -1.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.878  -1.824   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.037  -3.114   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.177   2.298   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.521   3.050   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.915   1.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.858  -0.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.225  -1.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.144  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.350  -2.202   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.042  -1.618   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.861  -4.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.900  -3.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.104  -3.879   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.593  -3.162   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.900  -3.975   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.541   4.590   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.884   5.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.905   6.882   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.581   7.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.237   6.917   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.217   5.377   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.208   4.555   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.248   7.635   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.601   9.210   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.086   7.705   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.430   6.952   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    6   13                                             
CONECT    4    3                                                            
CONECT    5    6   26                                                       
CONECT    6    3    5    7   21                                             
CONECT    7    6    8   18                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    3   12   14   24                                             
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15   28                                                       
CONECT   17   18                                                            
CONECT   18    7   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6   20   22   24                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   13   21   23   25                                             
CONECT   25   24   26                                                       
CONECT   26    5   25   27                                                  
CONECT   27   26                                                            
CONECT   28   16   29   33                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   37                                                  
CONECT   33   28   32                                                       
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   31                                                            
CONECT   37   32   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0035165
HETATM    1  C1  UNL     1      -1.318   1.741   1.708  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.359   1.032   0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.397   0.172   0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.808  -0.215   0.917  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.828  -1.699   1.151  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.050   0.155   0.102  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.147  -0.217   0.904  1.00  0.00           O  
HETATM    8  C7  UNL     1       4.333   0.086   0.235  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.131   0.970   0.920  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.481   0.819   0.693  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.149   2.162   0.955  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.526   2.101   0.747  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.787   0.375  -0.717  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.171   0.316  -0.869  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.259  -1.027  -0.914  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.192  -1.997  -0.589  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.027  -1.224  -0.063  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.289  -1.925   1.098  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.568  -0.450  -1.232  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.937  -0.057  -1.624  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.967   0.448  -2.930  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.958  -1.135  -1.387  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.383  -2.483  -1.155  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.770  -1.207  -2.694  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.636   0.028  -2.658  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.655   0.100  -3.394  1.00  0.00           O  
HETATM   27  O9  UNL     1      -4.309   1.071  -1.824  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.732   0.865  -0.507  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.523   1.647   0.442  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.755   2.051  -0.151  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.935   0.967   1.714  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.429   0.659   1.766  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.160  -0.222   2.123  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.644  -1.115   1.049  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.894  -0.651  -0.333  1.00  0.00           C  
HETATM   36  O11 UNL     1      -5.204  -1.024  -0.723  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.303   1.109  -0.692  1.00  0.00           C  
HETATM   38  O12 UNL     1      -2.083   2.321  -1.382  1.00  0.00           O  
HETATM   39  H1  UNL     1      -0.566   2.580   1.666  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.281   2.052   2.087  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.900   1.060   2.510  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.879   0.339   1.847  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.092  -2.189   0.176  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.152  -2.087   1.499  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.616  -1.901   1.906  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.057   1.243  -0.034  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.063  -0.357  -0.875  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.094   0.543  -0.758  1.00  0.00           H  
HETATM   49  H11 UNL     1       6.931   0.106   1.407  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.676   2.952   0.343  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.000   2.409   2.022  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.890   1.405   1.323  1.00  0.00           H  
HETATM   53  H15 UNL     1       6.381   1.100  -1.444  1.00  0.00           H  
HETATM   54  H16 UNL     1       8.442   0.221  -1.824  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.008  -1.151  -2.000  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.792  -2.678  -0.003  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.318  -1.837  -0.665  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.833  -1.459   1.841  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.149   0.002  -1.972  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.361  -1.530  -1.216  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.076   0.831  -3.142  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.839  -2.598  -0.208  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.770  -2.753  -2.042  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.218  -3.215  -1.133  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.387  -2.109  -2.703  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.103  -1.148  -3.576  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.029   2.652   0.610  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.605   2.748  -0.820  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.795   1.749   2.524  1.00  0.00           H  
HETATM   70  H32 UNL     1      -6.579  -0.278   2.327  1.00  0.00           H  
HETATM   71  H33 UNL     1      -6.867   0.607   0.736  1.00  0.00           H  
HETATM   72  H34 UNL     1      -7.009   1.449   2.286  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.357   0.062   2.868  1.00  0.00           H  
HETATM   74  H36 UNL     1      -4.848  -0.853   2.769  1.00  0.00           H  
HETATM   75  H37 UNL     1      -4.097  -2.154   1.112  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.568  -1.297   1.251  1.00  0.00           H  
HETATM   77  H39 UNL     1      -5.239  -2.001  -0.594  1.00  0.00           H  
HETATM   78  H40 UNL     1      -2.834   2.934  -1.271  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   37
CONECT    3    4   19
CONECT    4    5    6   42
CONECT    5   43   44   45
CONECT    6    7   46   47
CONECT    7    8
CONECT    8    9   17   48
CONECT    9   10
CONECT   10   11   13   49
CONECT   11   12   50   51
CONECT   12   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   57
CONECT   18   58
CONECT   19   20   59   60
CONECT   20   21   22   37
CONECT   21   61
CONECT   22   23   24   35
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   35   37
CONECT   29   30   31   67
CONECT   30   68
CONECT   31   32   33   69
CONECT   32   70   71   72
CONECT   33   34   73   74
CONECT   34   35   75   76
CONECT   35   36
CONECT   36   77
CONECT   37   38
CONECT   38   78
END

HMDB0035165
     RDKit          3D
Cinncassiol A 19-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.3183    1.7411    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.0315    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.1718    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -0.2154    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.6989    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.1547    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -0.2174    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.0861    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.9702    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8192    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    2.1620    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    2.1011    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3755   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.3162   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -1.0265   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -1.9970   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.2237   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.9248    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.4500   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -0.0565   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4485   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -1.1347   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.4828   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -1.2072   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    0.0284   -2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.1002   -3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.0706   -1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    0.8650   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6471    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.0512   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    0.9671    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    0.6593    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.2223    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.1147    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.6509   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -1.0239   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.1088   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    2.3210   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.5804    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    2.0525    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.0599    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.3389    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -2.1887    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.0869    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.9010    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.2434   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3574   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.5429   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    0.1056    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.9520    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    2.4089    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    1.4052    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.0997   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    0.2211   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -1.1510   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -2.6779   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.8367   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -1.4585    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.0019   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -1.5299   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.8313   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.5978   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.7529   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -3.2146   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -2.1094   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.1483   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    2.6517    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.7479   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    1.7487    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2779    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    0.6072    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    1.4488    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.0618    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.8532    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -2.1537    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.2968    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -2.0012   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    2.9339   -1.2708 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 28 37  1  0
 37 38  1  0
 37  2  1  0
 17  8  1  0
 37 20  1  0
 35 22  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 38 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₂

Average Molecular Weight

544.5886

Monoisotopic Molecular Weight

544.251976744

IUPAC Name

2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

Traditional Name

2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

CAS Registry Number

73599-12-9

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

InChI Identifier

InChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

InChI Key

CFJQVFNNHAUXCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035165)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035165)

Source

Endogenous

Endogenous (HMDB: HMDB0035165)

Plant

Plant (HMDB: HMDB0035165)

Animal

Animal (HMDB: HMDB0035165)

Exogenous

Food

Food (HMDB: HMDB0035165)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035165)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035165)

Cellular process

Cell signaling (HMDB: HMDB0035165)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035165)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035165)

Nutrient

Nutrient (HMDB: HMDB0035165)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035165)

Emulsifier (HMDB: HMDB0035165)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 - 99 °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	7 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.47 m³·mol⁻¹	ChemAxon
Polarizability	55.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.67	31661259
DarkChem	[M-H]-	211.226	31661259
DeepCCS	[M-2H]-	256.27	30932474
DeepCCS	[M+Na]+	231.693	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.9	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	223.9	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	225.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol A 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	3760.4	Standard polar	33892256
Cinncassiol A 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	3919.0	Standard non polar	33892256
Cinncassiol A 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	4290.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol A 19-glucoside,1TMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4327.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #2	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4342.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #3	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4336.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #4	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4314.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #5	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4321.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #6	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4341.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #7	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4353.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TMS,isomer #8	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4336.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4224.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #10	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4217.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #11	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4241.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #12	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4210.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #13	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4210.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #14	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4227.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #15	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4206.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #16	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4223.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #17	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4195.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #18	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4199.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #19	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4184.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #2	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4222.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #20	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4204.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #21	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4176.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #22	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4177.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #23	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4230.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #24	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4228.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #25	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4227.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #26	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4235.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #27	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4227.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #28	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4232.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #3	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4205.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #4	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4214.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #5	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4233.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #6	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4206.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #7	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4211.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #8	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4213.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TMS,isomer #9	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4205.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4116.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #10	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4079.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #11	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4098.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #12	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4081.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #13	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4083.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #14	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4065.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #15	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #16	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4097.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #17	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4088.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #18	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4107.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #19	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4088.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #2	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4115.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #20	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4098.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #21	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4101.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #22	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4121.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #23	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4097.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #24	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4103.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #25	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4077.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #26	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4096.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #27	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4086.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #28	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4093.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #29	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4068.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #3	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4103.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #30	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4081.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #31	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4102.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #32	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4090.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #33	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4107.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #34	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4095.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #35	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4104.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #36	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4105.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #37	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4113.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #38	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4116.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #39	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4093.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #4	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4104.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #40	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4110.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #41	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4089.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #42	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4081.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #43	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4100.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #44	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4081.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #45	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4091.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #46	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4097.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #47	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4066.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #48	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4058.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #49	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4078.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #5	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4085.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #50	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4058.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #51	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4068.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #52	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4072.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #53	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4127.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #54	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4125.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #55	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4122.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #56	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	4116.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #6	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4095.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #7	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4119.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #8	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4102.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TMS,isomer #9	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4102.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4067.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #10	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3992.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #11	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3977.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #12	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4003.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #13	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3982.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #14	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3993.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #15	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3993.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #16	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4021.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #17	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4022.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #18	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	4000.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #19	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4016.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #2	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4013.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #20	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3981.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #21	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3967.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #22	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3992.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #23	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3970.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #24	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3979.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #25	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3982.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #26	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3973.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #27	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3961.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #28	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3987.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #29	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3963.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #3	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4015.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #30	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3975.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #31	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3975.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #32	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3989.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #33	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #34	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4002.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #35	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4001.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #36	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4016.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #37	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4013.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #38	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3990.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #39	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4015.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #4	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3994.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #40	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3987.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #41	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3974.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #42	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3998.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #43	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3969.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #44	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3979.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #45	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3984.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #46	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3982.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #47	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3970.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #48	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3993.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #49	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3966.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #5	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4008.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #50	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3977.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #51	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3981.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #52	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3996.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #53	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	4006.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #54	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4008.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #55	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4008.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #56	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4002.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #57	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3993.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #58	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4016.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #59	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3984.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #6	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4013.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #60	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3996.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #61	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4000.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #62	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3980.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #63	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3992.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #64	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3996.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #65	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3992.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #66	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3973.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #67	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3982.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #68	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3985.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #69	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3981.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #7	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	4012.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #70	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	4025.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #8	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3998.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,4TMS,isomer #9	CC1=C(C(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	4009.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4531.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #2	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4577.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #3	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4559.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #4	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4549.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #5	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4526.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #6	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4545.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #7	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4570.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,1TBDMS,isomer #8	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4547.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4661.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #10	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4665.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #11	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4684.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #12	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4660.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #13	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4650.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #14	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4683.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #15	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4649.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #16	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4664.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #17	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4646.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #18	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4634.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #19	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4621.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #2	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4664.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #20	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4642.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #21	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4618.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #22	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4609.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #23	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4649.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #24	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4652.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #25	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4651.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #26	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4665.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #27	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4652.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #28	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4666.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #3	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4637.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #4	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4639.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #5	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4656.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #6	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4635.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #7	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4627.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #8	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4667.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,2TBDMS,isomer #9	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4664.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #1	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4789.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #10	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4735.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #11	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4744.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #12	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4712.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #13	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4725.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #14	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4702.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #15	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4712.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #16	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4722.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #17	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4707.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #18	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4714.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #19	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4718.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #2	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4790.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #20	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4728.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #21	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4720.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #22	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4791.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #23	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4746.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #24	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4753.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #25	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4725.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #26	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4735.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #27	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4737.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #28	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4748.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #29	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4718.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #3	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4737.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #30	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4729.0	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #31	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4744.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #32	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4726.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #33	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4736.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #34	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4736.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #35	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4744.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #36	CC1=C(C(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4737.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #37	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4765.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #38	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4775.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #39	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4745.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #4	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4752.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #40	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4755.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #41	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4735.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #42	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4714.8	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #43	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4722.2	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #44	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4723.5	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #45	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4730.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #46	CC1=C(C(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4722.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #47	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4695.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #48	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4682.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #49	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4693.6	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #5	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4728.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #50	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4690.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #51	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4699.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #52	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4696.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #53	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4748.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #54	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4745.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #55	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4754.9	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #56	CC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	4745.4	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #6	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	4737.1	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #7	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4796.3	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #8	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	4747.7	Semi standard non polar	33892256
Cinncassiol A 19-glucoside,3TBDMS,isomer #9	CC1=C(C(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	4761.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-005i-6879040000-83e4dad294618187eb60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00bc-3403904000-fdcb7498d1b238e5f431	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS ("Cinncassiol A 19-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 19-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	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 - Cinncassiol A 19-glucoside 10V, Positive-QTOF	splash10-00mk-0107090000-ad56eae4315535fc20b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 20V, Positive-QTOF	splash10-014i-3209010000-a70a9149d0c64955fb29	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 40V, Positive-QTOF	splash10-014j-9204000000-bb803663128af31958d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 10V, Negative-QTOF	splash10-0006-2303290000-0f27fa7a025a0feabff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 20V, Negative-QTOF	splash10-03fr-5904350000-af0b753042f0466136ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 40V, Negative-QTOF	splash10-052f-9204000000-387eb798fbe5b8ded9a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 10V, Negative-QTOF	splash10-0006-0000090000-0b348f23214ad63c17d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 20V, Negative-QTOF	splash10-0006-4203890000-6e1020ffd002921769ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 40V, Negative-QTOF	splash10-0a4i-9003300000-e2b37271b9132eb54926	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 10V, Positive-QTOF	splash10-0002-0001090000-4e5897e130aad3296f8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 20V, Positive-QTOF	splash10-00lr-1019020000-a9ebb03ea86cee7203a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 19-glucoside 40V, Positive-QTOF	splash10-0zfs-6109200000-ef38ae3cd94edc2096bf	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

FDB013804

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

12880074

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 Cinncassiol A 19-glucoside (HMDB0035165)

MOL for HMDB0035165 (Cinncassiol A 19-glucoside)

3D MOL for HMDB0035165 (Cinncassiol A 19-glucoside)

3D SDF for HMDB0035165 (Cinncassiol A 19-glucoside)

3D-SDF for HMDB0035165 (Cinncassiol A 19-glucoside)

PDB for HMDB0035165 (Cinncassiol A 19-glucoside)

3D PDB for HMDB0035165 (Cinncassiol A 19-glucoside)

SMILES for HMDB0035165 (Cinncassiol A 19-glucoside)

INCHI for HMDB0035165 (Cinncassiol A 19-glucoside)

Structure for HMDB0035165 (Cinncassiol A 19-glucoside)

3D Structure for HMDB0035165 (Cinncassiol A 19-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra