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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:34 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041289

Secondary Accession Numbers

HMDB41289

Metabolite Identification

Common Name

Cassitoroside

Description

Cassitoroside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Cassitoroside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make cassitoroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassitoroside.

Structure

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


  Mrv0541 05061312332D          

 39 42  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 13  1  0  0  0  0
 38 24  1  0  0  0  0
 39 15  1  0  0  0  0
 39 23  1  0  0  0  0
M  END

HMDB0041289
     RDKit          3D
Cassitoroside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.9310   -1.9322    4.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -1.5982    4.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312332D          

 39 42  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28 10  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34  2  1  0  0  0  0
 34 12  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  1  0  0  0  0
 36  9  1  0  0  0  0
 36 24  1  0  0  0  0
 37 14  1  0  0  0  0
 37 23  1  0  0  0  0
 38 13  1  0  0  0  0
 38 24  1  0  0  0  0
 39 15  1  0  0  0  0
 39 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041289

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3

> <INCHI_KEY>
PGDDDJBSORSPAG-UHFFFAOYSA-N

> <FORMULA>
C25H32O14

> <MOLECULAR_WEIGHT>
556.5132

> <EXACT_MASS>
556.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.578210233400696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-2.4439026843333322

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.306551446308944

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695376643553734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346264777

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
128.34489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041289
     RDKit          3D
Cassitoroside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.9310   -1.9322    4.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -1.5982    4.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.0847    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.8989    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -0.3909    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.2079    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.4760    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -1.3115   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.9391   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6105   -1.7275   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -1.4138   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.4946   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    0.8137   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.4287   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    2.0727   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    0.6946    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.4923    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.0736    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.4319   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.6022   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.4629   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.7465   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.2838   -2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.3969   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.5203   -2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.5657   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.8969   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.7870   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    2.0711   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    1.8300    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.6350   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    1.0705   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -0.3367    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    0.3524    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251    0.0123   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.3387   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.0586    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.2671    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.7721    2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.0281    4.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -2.4473    5.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.6608    4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1787    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -1.0543    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -1.3768   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -2.8281   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161   -1.6089    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4271   -0.9887   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.8531   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    1.6889   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    2.2960   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    2.8415   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.2943    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.9002    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.4369   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.4025   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4637   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    0.7227   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.6593   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.3524   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.3952    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.6903    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    2.6964   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    0.4246   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.7733    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.1609   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8071    1.2725    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.1737   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -1.5342    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.1061    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.9194    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 26 37  2  0
 37 38  1  0
 38 39  2  0
 39  3  1  0
 16  7  1  0
 38 18  1  0
 35 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.726   4.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.772   3.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.232   3.910   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.695   3.086   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.292   1.969   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.393   5.441   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.248   2.445   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   11   12                                                       
CONECT    5   11   13                                                       
CONECT    6   12   14                                                       
CONECT    7   15   26                                                       
CONECT    8   25   27                                                       
CONECT    9   25   36                                                       
CONECT   10    1   16   28                                                  
CONECT   11    4    5   17                                                  
CONECT   12    4    6   34                                                  
CONECT   13    5   16   38                                                  
CONECT   14    6   17   37                                                  
CONECT   15    7   18   39                                                  
CONECT   16   10   13   21                                                  
CONECT   17   11   14   21                                                  
CONECT   18   15   19   29                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   23   31                                                  
CONECT   21   16   17   35                                                  
CONECT   22   24   25   32                                                  
CONECT   23   20   37   39                                                  
CONECT   24   22   36   38                                                  
CONECT   25    8    9   22   33                                             
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28   10                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   22                                                            
CONECT   33   25                                                            
CONECT   34    2   12                                                       
CONECT   35    3   21                                                       
CONECT   36    9   24                                                       
CONECT   37   14   23                                                       
CONECT   38   13   24                                                       
CONECT   39   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0041289
HETATM    1  C1  UNL     1      -1.931  -1.932   4.918  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.652  -1.598   4.414  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.496  -1.085   3.131  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.607  -0.899   2.339  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.495  -0.391   1.057  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.594  -0.208   0.280  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.931  -0.476   0.504  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.388  -1.311  -0.459  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.342  -0.939  -1.327  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.611  -1.727  -0.995  1.00  0.00           C  
HETATM   11  O4  UNL     1      -7.656  -1.414  -1.833  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.578   0.495  -1.556  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.955   0.814  -1.657  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.005   1.429  -0.535  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.834   2.073  -0.988  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.823   0.695   0.737  1.00  0.00           C  
HETATM   17  O7  UNL     1      -4.427   1.492   1.802  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.205  -0.074   0.598  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.066   0.432  -0.672  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.196   0.602  -1.440  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.617  -0.463  -2.269  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.204   0.746  -1.123  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.396   1.284  -2.460  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.636   0.397  -3.613  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.358   2.520  -2.632  1.00  0.00           O  
HETATM   26  C17 UNL     1       2.337   0.566  -0.332  1.00  0.00           C  
HETATM   27  O10 UNL     1       3.573   0.897  -0.834  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.797   0.787  -0.195  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.372   2.071  -0.121  1.00  0.00           O  
HETATM   30  C19 UNL     1       6.707   1.830   0.257  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.123   0.635  -0.540  1.00  0.00           C  
HETATM   32  O12 UNL     1       7.895   1.070  -1.631  1.00  0.00           O  
HETATM   33  C21 UNL     1       7.977  -0.337   0.246  1.00  0.00           C  
HETATM   34  O13 UNL     1       9.114   0.352   0.664  1.00  0.00           O  
HETATM   35  C22 UNL     1       5.825   0.012  -0.990  1.00  0.00           C  
HETATM   36  O14 UNL     1       5.836  -1.339  -0.694  1.00  0.00           O  
HETATM   37  C23 UNL     1       2.155   0.059   0.926  1.00  0.00           C  
HETATM   38  C24 UNL     1       0.897  -0.267   1.409  1.00  0.00           C  
HETATM   39  C25 UNL     1       0.784  -0.772   2.684  1.00  0.00           C  
HETATM   40  H1  UNL     1      -2.573  -1.028   4.928  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.891  -2.447   5.878  1.00  0.00           H  
HETATM   42  H3  UNL     1      -2.397  -2.661   4.194  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.554  -1.179   2.803  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.967  -1.054   1.490  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.042  -1.377  -2.334  1.00  0.00           H  
HETATM   46  H7  UNL     1      -6.426  -2.828  -1.119  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.916  -1.609   0.064  1.00  0.00           H  
HETATM   48  H9  UNL     1      -8.427  -0.989  -1.392  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.168   0.853  -2.549  1.00  0.00           H  
HETATM   50  H11 UNL     1      -7.035   1.689  -2.083  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.702   2.296  -0.334  1.00  0.00           H  
HETATM   52  H13 UNL     1      -4.019   2.841  -1.554  1.00  0.00           H  
HETATM   53  H14 UNL     1      -5.828   0.294   1.025  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.393   0.900   2.602  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.718  -0.437  -2.447  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.099  -0.403  -3.264  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.395  -1.464  -1.848  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.065   0.723  -4.482  1.00  0.00           H  
HETATM   59  H20 UNL     1       1.344  -0.659  -3.402  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.715   0.352  -3.886  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.806   0.395   0.819  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.786   1.690   1.351  1.00  0.00           H  
HETATM   63  H24 UNL     1       7.330   2.696  -0.004  1.00  0.00           H  
HETATM   64  H25 UNL     1       7.760   0.425  -2.352  1.00  0.00           H  
HETATM   65  H26 UNL     1       7.454  -0.773   1.100  1.00  0.00           H  
HETATM   66  H27 UNL     1       8.234  -1.161  -0.478  1.00  0.00           H  
HETATM   67  H28 UNL     1       8.807   1.272   0.900  1.00  0.00           H  
HETATM   68  H29 UNL     1       5.699   0.174  -2.091  1.00  0.00           H  
HETATM   69  H30 UNL     1       5.319  -1.534   0.109  1.00  0.00           H  
HETATM   70  H31 UNL     1       3.014  -0.106   1.597  1.00  0.00           H  
HETATM   71  H32 UNL     1       1.642  -0.919   3.305  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   43
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   44
CONECT    8    9
CONECT    9   10   12   45
CONECT   10   11   46   47
CONECT   11   48
CONECT   12   13   14   49
CONECT   13   50
CONECT   14   15   16   51
CONECT   15   52
CONECT   16   17   53
CONECT   17   54
CONECT   18   19   38
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   55   56   57
CONECT   22   23   26
CONECT   23   24   25   25
CONECT   24   58   59   60
CONECT   26   27   37   37
CONECT   27   28
CONECT   28   29   35   61
CONECT   29   30
CONECT   30   31   62   63
CONECT   31   32   33   35
CONECT   32   64
CONECT   33   34   65   66
CONECT   34   67
CONECT   35   36   68
CONECT   36   69
CONECT   37   38   70
CONECT   38   39   39
CONECT   39   71
END

HMDB0041289
     RDKit          3D
Cassitoroside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.9310   -1.9322    4.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -1.5982    4.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.0847    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.8989    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -0.3909    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.2079    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.4760    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -1.3115   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.9391   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6105   -1.7275   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -1.4138   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.4946   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    0.8137   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.4287   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    2.0727   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    0.6946    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.4923    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.0736    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.4319   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.6022   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.4629   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.7465   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.2838   -2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.3969   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.5203   -2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.5657   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.8969   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.7870   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    2.0711   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    1.8300    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.6350   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    1.0705   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -0.3367    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    0.3524    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251    0.0123   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.3387   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.0586    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.2671    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.7721    2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.0281    4.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -2.4473    5.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.6608    4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1787    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -1.0543    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -1.3768   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -2.8281   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161   -1.6089    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4271   -0.9887   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.8531   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    1.6889   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    2.2960   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    2.8415   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.2943    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.9002    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.4369   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.4025   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4637   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    0.7227   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.6593   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.3524   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.3952    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.6903    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    2.6964   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    0.4246   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.7733    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.1609   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8071    1.2725    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.1737   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -1.5342    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.1061    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.9194    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 26 37  2  0
 37 38  1  0
 38 39  2  0
 39  3  1  0
 16  7  1  0
 38 18  1  0
 35 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cassitoroside	MeSH

Chemical Formula

C₂₅H₃₂O₁₄

Average Molecular Weight

556.5132

Monoisotopic Molecular Weight

556.179205732

IUPAC Name

1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

Traditional Name

1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone

CAS Registry Number

170384-73-3

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1

InChI Identifier

InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3

InChI Key

PGDDDJBSORSPAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041289)
Cytoplasm (HMDB: HMDB0041289)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041289)

Source

Exogenous

Food

Food (HMDB: HMDB0041289)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0041289)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 236 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	31820 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-2.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.34 m³·mol⁻¹	ChemAxon
Polarizability	54.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.754	31661259
DarkChem	[M-H]-	222.242	31661259
DeepCCS	[M+H]+	219.034	30932474
DeepCCS	[M-H]-	216.638	30932474
DeepCCS	[M-2H]-	249.522	30932474
DeepCCS	[M+Na]+	224.946	30932474
AllCCS	[M+H]+	223.7	32859911
AllCCS	[M+H-H2O]+	222.2	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	219.7	32859911
AllCCS	[M+Na-2H]-	221.5	32859911
AllCCS	[M+HCOO]-	223.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cassitoroside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	3921.1	Standard polar	33892256
Cassitoroside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4276.6	Standard non polar	33892256
Cassitoroside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4815.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cassitoroside,1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4357.4	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4351.9	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4326.7	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4352.5	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4441.7	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4358.0	Semi standard non polar	33892256
Cassitoroside,1TMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4415.6	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4244.7	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4227.5	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4294.3	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4254.1	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4280.0	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4189.5	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4252.6	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4308.4	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #17	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4219.5	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #18	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4292.8	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #19	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4272.6	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4211.9	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4340.1	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4262.4	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4259.0	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4283.6	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4201.0	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4275.0	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4237.3	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4249.4	Semi standard non polar	33892256
Cassitoroside,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4311.3	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4119.6	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4183.1	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4097.8	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4181.4	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4101.3	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4189.9	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4087.9	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #16	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4163.5	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4165.4	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4083.4	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4147.1	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4168.5	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4188.0	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4105.4	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4169.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4139.9	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4221.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4125.2	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #26	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4189.6	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #27	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4102.9	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #28	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4168.6	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #29	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4096.2	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4170.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #30	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4175.1	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4076.8	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4130.4	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4221.9	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4119.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4177.5	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4084.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4157.2	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4145.6	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4134.7	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4056.3	Semi standard non polar	33892256
Cassitoroside,3TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4112.4	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4073.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3976.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4051.0	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	3982.2	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4042.9	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	3967.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4035.9	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3947.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	4004.6	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4085.9	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3989.4	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4031.4	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #20	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4014.6	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4056.6	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	3979.1	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4044.2	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	3970.9	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4048.4	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #26	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3956.8	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #27	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	3998.3	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #28	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4078.5	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #29	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3983.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	3968.9	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #30	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4046.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	3985.8	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4069.7	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	3970.2	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4001.0	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4041.6	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4021.4	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O)=CC2=C1	4082.6	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C)C3O)=CC2=C1	4006.8	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C)=CC2=C1	4073.8	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C3O)=CC2=C1	3993.0	Semi standard non polar	33892256
Cassitoroside,4TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC2=C1	4071.5	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4544.4	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4583.7	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4565.1	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4576.7	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4648.9	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4560.4	Semi standard non polar	33892256
Cassitoroside,1TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4630.4	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4621.6	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4640.1	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4708.5	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4657.5	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4699.7	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4617.8	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4674.5	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4703.3	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4612.6	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4694.2	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4690.2	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4624.2	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4758.0	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4679.0	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4638.7	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4677.2	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4603.4	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4672.6	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4638.6	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4650.2	Semi standard non polar	33892256
Cassitoroside,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4725.5	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #1	COC1=CC(OC2OC(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)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4697.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4717.9	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4664.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4725.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4682.9	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4728.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4676.0	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #16	COC1=CC(OC2OC(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)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4704.9	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4727.5	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4666.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4716.6	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #2	COC1=CC(OC2OC(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)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4725.8	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4733.6	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4671.7	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4730.7	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4713.6	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4774.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4711.1	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #26	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4743.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #27	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4681.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #28	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4739.7	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #29	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4704.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4719.1	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #30	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4752.6	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4692.1	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4689.0	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4755.7	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4683.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4756.3	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4664.0	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4714.4	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #6	COC1=CC(OC2OC(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)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1	4714.2	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4728.9	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO[Si](C)(C)C(C)(C)C)C3O)=CC2=C1	4675.7	Semi standard non polar	33892256
Cassitoroside,3TBDMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)=CC2=C1	4710.4	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 - Cassitoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-7400490000-6a7dc4b7505e8ad29fbe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-8511189000-6e805c595c3f55a7d30a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS ("Cassitoroside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassitoroside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 10V, Positive-QTOF	splash10-056s-0108960000-bc37d8878787daa6c76c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 20V, Positive-QTOF	splash10-08i1-0379700000-9bce768811cd2e89e4b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 40V, Positive-QTOF	splash10-08i0-4987500000-217f5372e1dc3b828b01	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 10V, Negative-QTOF	splash10-0a4i-0204390000-c002258d165e246beeac	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 20V, Negative-QTOF	splash10-0c03-0109650000-88a12e59ce2545fce826	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 40V, Negative-QTOF	splash10-03dl-3479200000-de780b750d7e65b2c74c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 10V, Negative-QTOF	splash10-0a4i-0201090000-8173df115218dee4d166	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 20V, Negative-QTOF	splash10-0a70-3205960000-0f21ac39778b4a916cbb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 40V, Negative-QTOF	splash10-056u-3109210000-aab79985a20fc4365014	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 10V, Positive-QTOF	splash10-03di-0095040000-984e2a80adb5f7b806ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 20V, Positive-QTOF	splash10-08fs-0196730000-cc125b2ab065754e1fb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassitoroside 40V, Positive-QTOF	splash10-055b-5956800000-211598acf8d4c27c0ed6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021206

KNApSAcK ID

C00054311

Chemspider ID

74886494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753095

PDB ID

Not Available

ChEBI ID

168719

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891121

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cassitoroside (HMDB0041289)

MOL for HMDB0041289 (Cassitoroside)

3D MOL for HMDB0041289 (Cassitoroside)

3D SDF for HMDB0041289 (Cassitoroside)

3D-SDF for HMDB0041289 (Cassitoroside)

PDB for HMDB0041289 (Cassitoroside)

3D PDB for HMDB0041289 (Cassitoroside)

SMILES for HMDB0041289 (Cassitoroside)

INCHI for HMDB0041289 (Cassitoroside)

Structure for HMDB0041289 (Cassitoroside)

3D Structure for HMDB0041289 (Cassitoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra