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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:53 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035167

Secondary Accession Numbers

HMDB35167

Metabolite Identification

Common Name

Cinncassiol C1 19-glucoside

Description

Cinncassiol C1 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 C1 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
    0.2010    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862   -0.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 28 15  2  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36  9  1  0  0  0  0
 36 20  1  0  0  0  0
 37 14  1  0  0  0  0
 37 20  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END

HMDB0035167
     RDKit          3D
Cinncassiol C1 19-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.3562   -2.3558    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.8891    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1599    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.2900    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3384   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.6227   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -0.3320   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.3632   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -1.2029   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    1.0175   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9516    1.2552   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    2.0590   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    3.0344   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241    1.4542    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.0352    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -0.6635    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.1000    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -0.0517    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7126    3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.8549    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.1882    2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.1386    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -2.0195   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -3.2872   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.6084   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.2728   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.2051   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.3117   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9969   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -1.3512   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.3742   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.2551   -2.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    1.8276   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    2.2348   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    2.1635   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    1.4598    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -0.0357    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3303    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.5286    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -2.9535    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.7176    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.4682    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    0.9307    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.5060   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.7867   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -0.4163    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -2.4033   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726   -1.1954   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388   -0.4928   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    1.0087   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    1.6193   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    2.5586    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    3.8906   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    2.2438    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    1.5282    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3962    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.4868    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -2.0781    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.3191    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.3991    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.9845    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.9779   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.1612   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.4892   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.8264   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.2222   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.9803   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.4260   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.2525   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132    2.2157   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    1.5213   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    1.9894    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    3.2763    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    1.6772    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.8427    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -1.1422    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 14  5  1  0
 29 16  1  0
 37 20  1  0
 29 23  1  0
 37 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
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 11 51  1  0
 12 52  1  0
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 14 54  1  0
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 17 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
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 24 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
M  END


  Mrv0541 05061308162D          

 38 42  0  0  0  0            999 V2000
    0.2010    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862   -0.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 28 15  2  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36  9  1  0  0  0  0
 36 20  1  0  0  0  0
 37 14  1  0  0  0  0
 37 20  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035167

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-11-5-6-24(34)22(3)10-25(35)23(4,21(33)26(24,38-25)19(11)32)13(7-15(22)28)12(2)9-36-20-18(31)17(30)16(29)14(8-27)37-20/h7,11-12,14,16-20,27,29-32,34-35H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
UUAKLIKPAJSLHI-UHFFFAOYSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.5727

> <EXACT_MASS>
542.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81744725557378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.917223291333336

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.167171930580073

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.290755113525858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413133809

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
127.94269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035167
     RDKit          3D
Cinncassiol C1 19-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.3562   -2.3558    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.8891    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1599    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.2900    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3384   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.6227   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -0.3320   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.3632   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -1.2029   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    1.0175   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9516    1.2552   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    2.0590   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    3.0344   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241    1.4542    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.0352    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -0.6635    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.1000    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -0.0517    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7126    3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.8549    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.1882    2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.1386    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -2.0195   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -3.2872   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.6084   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.2728   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.2051   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.3117   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9969   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -1.3512   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.3742   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.2551   -2.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    1.8276   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    2.2348   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    2.1635   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    1.4598    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -0.0357    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3303    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.5286    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -2.9535    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.7176    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.4682    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    0.9307    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.5060   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.7867   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -0.4163    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -2.4033   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726   -1.1954   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388   -0.4928   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    1.0087   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    1.6193   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    2.5586    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    3.8906   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    2.2438    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    1.5282    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3962    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.4868    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -2.0781    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.3191    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.3991    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.9845    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.9779   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.1612   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.4892   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.8264   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.2222   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.9803   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.4260   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.2525   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132    2.2157   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    1.5213   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    1.9894    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    3.2763    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    1.6772    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.8427    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -1.1422    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 14  5  1  0
 29 16  1  0
 37 20  1  0
 29 23  1  0
 37 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  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       0.375   0.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871  -1.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.771   4.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.026  -1.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.976   2.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.342   3.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.075   2.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.980  -0.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.410   0.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.403   1.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.791   1.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.011  -0.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.753   0.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.722   0.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.905   3.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.863   1.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.605   2.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.206   1.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.033   0.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.066   0.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.745  -0.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.183   3.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.298  -0.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.631   2.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.057   0.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.368   0.992   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.378  -0.201   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.433   4.979   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.261   2.221   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.745   3.998   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.949   2.708   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.821  -1.250   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.382  -1.897   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.331   4.217   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.711   1.423   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.668  -0.359   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.324  -0.603   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.600  -0.573   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6   11                                                       
CONECT    6    5   24                                                       
CONECT    7   13   15                                                       
CONECT    8   14   27                                                       
CONECT    9   12   36                                                       
CONECT   10   22   25                                                       
CONECT   11    1    5   19                                                  
CONECT   12    2    9   13                                                  
CONECT   13    7   12   23                                                  
CONECT   14    8   16   37                                                  
CONECT   15    7   22   28                                                  
CONECT   16   14   17   29                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   20   31                                                  
CONECT   19   11   26   32                                                  
CONECT   20   18   36   37                                                  
CONECT   21   23   26   33                                                  
CONECT   22    3   10   15   24                                             
CONECT   23    4   13   21   25                                             
CONECT   24    6   22   26   34                                             
CONECT   25   10   23   35   38                                             
CONECT   26   19   21   24   38                                             
CONECT   27    8                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36    9   20                                                       
CONECT   37   14   20                                                       
CONECT   38   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0035167
HETATM    1  C1  UNL     1      -1.356  -2.356   1.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.966  -0.889   1.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.879  -0.160   0.160  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.166  -0.290   0.703  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.127   0.338  -0.085  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.985  -0.623  -0.557  1.00  0.00           O  
HETATM    7  C5  UNL     1      -6.319  -0.332  -0.418  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.091  -1.363  -1.252  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.646  -1.203  -2.578  1.00  0.00           O  
HETATM   10  C7  UNL     1      -6.593   1.018  -1.050  1.00  0.00           C  
HETATM   11  O4  UNL     1      -7.952   1.255  -1.151  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.863   2.059  -0.241  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.268   3.034  -1.069  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.824   1.454   0.659  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.328   1.035   1.880  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.457  -0.663   0.949  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.035  -0.100   2.037  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.438  -0.052   2.428  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.799   0.713   3.356  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.553  -0.855   1.813  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.615  -1.188   2.811  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.919  -2.139   1.292  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.318  -2.020  -0.045  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.936  -3.287  -0.476  1.00  0.00           O  
HETATM   25  O9  UNL     1       3.336  -1.608  -0.938  1.00  0.00           O  
HETATM   26  C17 UNL     1       3.473  -0.273  -0.613  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.087   0.205  -0.617  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.628   1.312  -0.861  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.237  -0.997  -0.237  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.516  -1.351  -1.482  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.323   0.374  -1.681  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.636   0.255  -2.906  1.00  0.00           O  
HETATM   33  C22 UNL     1       4.572   1.828  -1.438  1.00  0.00           C  
HETATM   34  C23 UNL     1       5.775   2.235  -2.296  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.915   2.164  -0.021  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.058   1.460   0.992  1.00  0.00           C  
HETATM   37  C26 UNL     1       4.148  -0.036   0.712  1.00  0.00           C  
HETATM   38  O12 UNL     1       5.514  -0.330   0.563  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.113  -2.529   2.032  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.476  -2.954   1.508  1.00  0.00           H  
HETATM   41  H3  UNL     1      -1.857  -2.718   0.299  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.290  -0.468   2.132  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.675   0.931   0.148  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.832  -0.506  -0.870  1.00  0.00           H  
HETATM   45  H7  UNL     1      -3.604   0.787  -0.956  1.00  0.00           H  
HETATM   46  H8  UNL     1      -6.709  -0.416   0.600  1.00  0.00           H  
HETATM   47  H9  UNL     1      -6.850  -2.403  -0.913  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.173  -1.195  -1.150  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.239  -0.493  -2.961  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.164   1.009  -2.063  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.267   1.619  -0.306  1.00  0.00           H  
HETATM   52  H14 UNL     1      -6.633   2.559   0.416  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.177   3.891  -0.546  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.069   2.244   0.866  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.172   1.528   2.045  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.338   0.396   2.735  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.528  -1.487   2.251  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.295  -2.078   3.390  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.786  -0.319   3.479  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.099  -2.399   2.024  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.608  -2.984   1.306  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.496  -3.978  -0.007  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.216  -2.161  -1.352  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.173  -0.489  -2.084  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.289  -1.826  -2.172  1.00  0.00           H  
HETATM   66  H28 UNL     1       5.251  -0.222  -1.790  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.880   0.980  -3.522  1.00  0.00           H  
HETATM   68  H30 UNL     1       3.709   2.426  -1.823  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.085   3.253  -1.992  1.00  0.00           H  
HETATM   70  H32 UNL     1       5.513   2.216  -3.375  1.00  0.00           H  
HETATM   71  H33 UNL     1       6.584   1.521  -2.036  1.00  0.00           H  
HETATM   72  H34 UNL     1       6.008   1.989   0.172  1.00  0.00           H  
HETATM   73  H35 UNL     1       4.775   3.276   0.094  1.00  0.00           H  
HETATM   74  H36 UNL     1       4.498   1.677   1.996  1.00  0.00           H  
HETATM   75  H37 UNL     1       3.036   1.843   0.930  1.00  0.00           H  
HETATM   76  H38 UNL     1       5.637  -1.142   0.020  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   16   42
CONECT    3    4   43   44
CONECT    4    5
CONECT    5    6   14   45
CONECT    6    7
CONECT    7    8   10   46
CONECT    8    9   47   48
CONECT    9   49
CONECT   10   11   12   50
CONECT   11   51
CONECT   12   13   14   52
CONECT   13   53
CONECT   14   15   54
CONECT   15   55
CONECT   16   17   17   29
CONECT   17   18   56
CONECT   18   19   19   20
CONECT   20   21   22   37
CONECT   21   57   58   59
CONECT   22   23   60   61
CONECT   23   24   25   29
CONECT   24   62
CONECT   25   26
CONECT   26   27   31   37
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   63   64   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69   70   71
CONECT   35   36   72   73
CONECT   36   37   74   75
CONECT   37   38
CONECT   38   76
END

HMDB0035167
     RDKit          3D
Cinncassiol C1 19-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.3562   -2.3558    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.8891    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1599    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.2900    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3384   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.6227   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -0.3320   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.3632   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -1.2029   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    1.0175   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9516    1.2552   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    2.0590   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    3.0344   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241    1.4542    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.0352    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -0.6635    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.1000    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -0.0517    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7126    3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.8549    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.1882    2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.1386    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -2.0195   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -3.2872   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.6084   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.2728   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.2051   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.3117   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9969   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -1.3512   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.3742   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.2551   -2.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    1.8276   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    2.2348   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    2.1635   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    1.4598    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -0.0357    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3303    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.5286    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -2.9535    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.7176    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.4682    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    0.9307    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.5060   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.7867   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -0.4163    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -2.4033   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726   -1.1954   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388   -0.4928   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    1.0087   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    1.6193   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    2.5586    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    3.8906   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    2.2438    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    1.5282    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3962    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.4868    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -2.0781    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.3191    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.3991    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -2.9845    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.9779   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.1612   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.4892   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.8264   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.2222   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.9803   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.4260   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.2525   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132    2.2157   -3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    1.5213   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    1.9894    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    3.2763    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    1.6772    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.8427    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -1.1422    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 14  5  1  0
 29 16  1  0
 37 20  1  0
 29 23  1  0
 37 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Molecular Weight

542.5727

Monoisotopic Molecular Weight

542.23632668

IUPAC Name

2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

Traditional Name

2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

CAS Registry Number

Not Available

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

InChI Identifier

InChI=1S/C26H38O12/c1-11-5-6-24(34)22(3)10-25(35)23(4,21(33)26(24,38-25)19(11)32)13(7-15(22)28)12(2)9-36-20-18(31)17(30)16(29)14(8-27)37-20/h7,11-12,14,16-20,27,29-32,34-35H,5-6,8-10H2,1-4H3

InChI Key

UUAKLIKPAJSLHI-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: HMDB0035167)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035167)

Source

Endogenous

Endogenous (HMDB: HMDB0035167)

Plant

Plant (HMDB: HMDB0035167)

Animal

Animal (HMDB: HMDB0035167)

Exogenous

Food

Food (HMDB: HMDB0035167)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035167)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035167)

Cellular process

Cell signaling (HMDB: HMDB0035167)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035167)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035167)

Nutrient

Nutrient (HMDB: HMDB0035167)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035167)

Emulsifier (HMDB: HMDB0035167)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.2 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-0.92	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.94 m³·mol⁻¹	ChemAxon
Polarizability	54.82 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]+	219.615	31661259
DarkChem	[M-H]-	214.926	31661259
DeepCCS	[M-2H]-	247.626	30932474
DeepCCS	[M+Na]+	223.026	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	221.0	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	224.0	32859911
AllCCS	[M-H]-	221.6	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C1 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	3905.6	Standard polar	33892256
Cinncassiol C1 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	3600.2	Standard non polar	33892256
Cinncassiol C1 19-glucoside	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	4171.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C1 19-glucoside,1TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4216.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #2	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4236.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #3	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4219.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #4	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4209.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #5	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4265.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #6	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4237.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TMS,isomer #7	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4236.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4131.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #10	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4147.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #11	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4146.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #12	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4147.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #13	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4144.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #14	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4126.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #15	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4124.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #16	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4139.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #17	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4125.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #18	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4123.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #19	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4173.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4130.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #20	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4177.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #21	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4161.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4120.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #4	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4146.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #5	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4131.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #6	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4133.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #7	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4134.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #8	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4131.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TMS,isomer #9	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4167.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4044.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #10	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4043.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #11	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4026.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #12	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4038.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #13	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4043.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #14	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4063.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #15	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4046.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #16	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4065.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #17	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4046.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #18	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4026.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #19	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4038.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4058.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #20	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4049.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #21	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4032.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #22	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4044.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #23	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4055.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #24	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4069.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #25	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4059.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #26	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4061.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #27	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4040.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #28	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4052.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #29	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4023.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4054.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #30	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4042.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #31	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4019.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #32	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4033.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #33	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4047.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #34	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4038.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #35	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	4082.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #4	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4035.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #5	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4048.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #6	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4052.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #7	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4026.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #8	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	4011.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TMS,isomer #9	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4006.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #10	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3942.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #11	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3960.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #12	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3943.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #13	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3953.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #14	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3904.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #15	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3919.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #16	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3905.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #17	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3931.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #18	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3944.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #19	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3927.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3956.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #20	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3948.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #21	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3968.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #22	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3950.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #23	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3958.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #24	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3918.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #25	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3935.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #26	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3917.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #27	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3926.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #28	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3943.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #29	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3929.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3938.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #30	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3950.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #31	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3936.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #32	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3954.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #33	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3935.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #34	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3912.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #35	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	3934.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #4	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3949.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #5	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3971.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #6	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3951.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #7	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3961.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #8	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	3945.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,4TMS,isomer #9	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	3959.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4437.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #2	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4474.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #3	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4460.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #4	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4448.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #5	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4497.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #6	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4465.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,1TBDMS,isomer #7	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4458.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4567.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #10	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4589.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #11	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4592.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #12	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4602.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #13	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4604.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #14	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4562.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #15	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4566.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #16	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4597.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #17	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4556.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #18	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4561.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #19	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4623.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4570.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #20	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4615.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #21	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4595.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4553.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #4	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4597.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #5	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4556.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #6	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4553.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #7	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4578.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #8	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4585.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,2TBDMS,isomer #9	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4629.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #1	CC(COC1OC(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)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4690.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #10	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4671.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #11	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4642.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #12	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4638.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #13	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4666.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #14	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4666.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #15	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4646.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #16	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4703.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #17	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4687.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #18	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4648.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #19	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4648.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4697.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #20	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4688.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #21	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4649.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #22	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4651.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #23	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4692.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #24	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4695.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #25	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4672.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #26	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4709.9	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #27	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4668.4	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #28	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4670.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #29	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4666.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4686.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #30	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4662.7	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #31	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4637.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #32	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4658.5	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #33	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4660.6	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #34	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4630.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #35	CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	4704.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #4	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4661.1	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #5	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4656.2	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #6	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	4700.3	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #7	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	4680.8	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #8	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	4652.0	Semi standard non polar	33892256
Cinncassiol C1 19-glucoside,3TBDMS,isomer #9	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	4647.9	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 C1 19-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074r-9200040000-ffc1a838709ce54783f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9112017000-53d1b38b988d7ccb4a20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C1 19-glucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 C1 19-glucoside 10V, Positive-QTOF	splash10-03fu-0107090000-8ea49e7eeb57415f4c05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 20V, Positive-QTOF	splash10-03di-1109010000-39de5c0bfea36a0f49ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 40V, Positive-QTOF	splash10-03dj-8109000000-4251e37b18ac392b8b02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 10V, Negative-QTOF	splash10-0006-1203090000-671b0a6c14bbc445ee56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 20V, Negative-QTOF	splash10-03mi-6905150000-1b44f38f3538e159acb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 40V, Negative-QTOF	splash10-0a6v-9205000000-d6e742a704982db23f79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 10V, Positive-QTOF	splash10-0006-0100090000-9beb63bf37dc44591ef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 20V, Positive-QTOF	splash10-01ot-0419380000-461c20d272c6fb8d6ebb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 40V, Positive-QTOF	splash10-0006-9206300000-1263b86a1c1052f0237f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 10V, Negative-QTOF	splash10-0006-0000090000-075816bb4dfc0da584e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 20V, Negative-QTOF	splash10-0006-3103390000-cde4c29c4554b2fd7ff9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C1 19-glucoside 40V, Negative-QTOF	splash10-059x-9002820000-52ccf10b7ba883a95711	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB013806

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

131751676

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 C1 19-glucoside (HMDB0035167)

MOL for HMDB0035167 (Cinncassiol C1 19-glucoside)

3D MOL for HMDB0035167 (Cinncassiol C1 19-glucoside)

3D SDF for HMDB0035167 (Cinncassiol C1 19-glucoside)

3D-SDF for HMDB0035167 (Cinncassiol C1 19-glucoside)

PDB for HMDB0035167 (Cinncassiol C1 19-glucoside)

3D PDB for HMDB0035167 (Cinncassiol C1 19-glucoside)

SMILES for HMDB0035167 (Cinncassiol C1 19-glucoside)

INCHI for HMDB0035167 (Cinncassiol C1 19-glucoside)

Structure for HMDB0035167 (Cinncassiol C1 19-glucoside)

3D Structure for HMDB0035167 (Cinncassiol C1 19-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra