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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:28 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038550

Secondary Accession Numbers

HMDB38550

Metabolite Identification

Common Name

Cassiaside C

Description

Cassiaside C belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Cassiaside C 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 cassiaside C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiaside C.

Structure

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


  Mrv0541 05061310312D          

 42 46  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
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 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
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 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
M  END

HMDB0038550
     RDKit          3D
Cassiaside C
 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0705    2.5297   -5.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.7193   -4.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.1985   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.4163   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -0.1464   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.9130   -0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -1.2817   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7703   -0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.1667   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.3506   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.4194    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.3383    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9181   -3.1978   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4742    0.4072    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
M  END


  Mrv0541 05061310312D          

 42 46  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  7  1  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 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37  2  1  0  0  0  0
 37 12  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 25  1  0  0  0  0
 40 13  1  0  0  0  0
 40 27  1  0  0  0  0
 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038550

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3

> <INCHI_KEY>
GBGJNKYTLIUCMX-UHFFFAOYSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.534

> <EXACT_MASS>
596.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46552739434826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.9087658500000002

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.905585528615047

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.901958024830298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999994

> <JCHEM_REFRACTIVITY>
138.73799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzo[g]isochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038550
     RDKit          3D
Cassiaside C
 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0705    2.5297   -5.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.7193   -4.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.1985   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.4163   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -0.1464   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.9130   -0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -1.2817   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7703   -0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.1667   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.3506   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.4194    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.3383    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3565    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    2.3305    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    3.1080    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    3.6988    2.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    1.7587    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    2.5365    2.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.3357    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    0.3967    3.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.5011    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547   -1.1266    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -2.6198   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.2653   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -3.1978   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -4.5842   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -2.7910   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -3.4098   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.0722   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -0.4762    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.2461    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.2305    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.7524    2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -1.4647    2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.5235    3.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.2049    2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.4072    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.7518    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    0.5394    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    1.0699   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.8493   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3952   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    3.0450   -4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    1.9104   -6.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    3.3471   -5.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.2532   -3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.9185   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.0535   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.6958   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.8050   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.8251   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    3.0627    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    3.8848    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    2.4513    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    3.6773    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    1.7831    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276    2.2502    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435   -0.1134    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.2892    3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.3052    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -1.8095   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.7354   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -4.1944   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.7133    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -4.8687    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -3.1299   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -3.9024   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.6009    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    0.4094    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    1.4049    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -0.3501    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    1.3459    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    1.6755   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    1.9918   -3.0164 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 27  7  1  0
 41 29  1  0
 21 12  1  0
 39 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 31 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   37                                                            
CONECT    3    9   10                                                       
CONECT    4   10   11                                                       
CONECT    5   11   12                                                       
CONECT    6   12   13                                                       
CONECT    7   14   28                                                       
CONECT    8   15   38                                                       
CONECT    9    1    3   39                                                  
CONECT   10    3    4   17                                                  
CONECT   11    4    5   16                                                  
CONECT   12    5    6   37                                                  
CONECT   13    6   16   40                                                  
CONECT   14    7   18   41                                                  
CONECT   15    8   19   42                                                  
CONECT   16   11   13   20                                                  
CONECT   17   10   20   25                                                  
CONECT   18   14   21   29                                                  
CONECT   19   15   22   30                                                  
CONECT   20   16   17   31                                                  
CONECT   21   18   23   32                                                  
CONECT   22   19   24   33                                                  
CONECT   23   21   26   34                                                  
CONECT   24   22   27   35                                                  
CONECT   25   17   36   39                                                  
CONECT   26   23   38   41                                                  
CONECT   27   24   40   42                                                  
CONECT   28    7                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37    2   12                                                       
CONECT   38    8   26                                                       
CONECT   39    9   25                                                       
CONECT   40   13   27                                                       
CONECT   41   14   26                                                       
CONECT   42   15   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0038550
HETATM    1  C1  UNL     1       4.070   2.530  -5.342  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.146   1.719  -4.649  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.353   1.198  -3.380  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.361   0.416  -2.813  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.474  -0.146  -1.554  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.520  -0.913  -0.981  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.310  -1.282  -1.511  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.772  -0.770  -0.739  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.922  -1.167  -1.418  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.133  -0.351  -1.082  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.447  -0.419   0.280  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.577   0.338   0.566  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.199   1.357   1.443  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.190   2.331   1.548  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.954   3.108   2.822  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.697   3.699   2.759  1.00  0.00           O  
HETATM   17  C11 UNL     1      -6.577   1.759   1.558  1.00  0.00           C  
HETATM   18  O7  UNL     1      -7.390   2.536   2.374  1.00  0.00           O  
HETATM   19  C12 UNL     1      -6.523   0.336   2.090  1.00  0.00           C  
HETATM   20  O8  UNL     1      -6.048   0.397   3.404  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.646  -0.501   1.204  1.00  0.00           C  
HETATM   22  O9  UNL     1      -6.455  -1.127   0.257  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.231  -2.620  -1.100  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.585  -3.265  -2.266  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.918  -3.198  -0.555  1.00  0.00           C  
HETATM   26  O11 UNL     1      -0.992  -4.584  -0.446  1.00  0.00           O  
HETATM   27  C16 UNL     1       0.160  -2.791  -1.501  1.00  0.00           C  
HETATM   28  O12 UNL     1       1.351  -3.410  -1.096  1.00  0.00           O  
HETATM   29  C17 UNL     1       3.640   0.072  -0.800  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.778  -0.476   0.455  1.00  0.00           C  
HETATM   31  O13 UNL     1       2.876  -1.246   1.089  1.00  0.00           O  
HETATM   32  C19 UNL     1       4.973  -0.230   1.185  1.00  0.00           C  
HETATM   33  C20 UNL     1       5.163  -0.752   2.438  1.00  0.00           C  
HETATM   34  O14 UNL     1       4.268  -1.465   2.963  1.00  0.00           O  
HETATM   35  O15 UNL     1       6.267  -0.523   3.107  1.00  0.00           O  
HETATM   36  C21 UNL     1       7.261   0.205   2.650  1.00  0.00           C  
HETATM   37  C22 UNL     1       8.474   0.407   3.486  1.00  0.00           C  
HETATM   38  C23 UNL     1       7.116   0.752   1.394  1.00  0.00           C  
HETATM   39  C24 UNL     1       5.959   0.539   0.636  1.00  0.00           C  
HETATM   40  C25 UNL     1       5.786   1.070  -0.618  1.00  0.00           C  
HETATM   41  C26 UNL     1       4.629   0.849  -1.360  1.00  0.00           C  
HETATM   42  C27 UNL     1       4.479   1.395  -2.621  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.795   3.045  -4.678  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.677   1.910  -6.064  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.564   3.347  -5.906  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.460   0.253  -3.404  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.203  -0.918  -2.550  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.730  -1.053  -2.501  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.062   0.696  -1.434  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.991  -0.805  -1.618  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.973   0.825  -0.363  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.090   3.063   0.704  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.760   3.885   2.949  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.983   2.451   3.715  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.370   3.677   1.833  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.984   1.783   0.523  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.328   2.250   2.187  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.543  -0.113   2.085  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.535  -0.289   3.914  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.194  -1.305   1.849  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.886  -1.810  -0.214  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.049  -2.735  -0.373  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.199  -4.194  -2.218  1.00  0.00           H  
HETATM   64  H22 UNL     1      -0.762  -2.713   0.449  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.610  -4.869   0.411  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.108  -3.130  -2.507  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.237  -3.902  -0.245  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.021  -1.601   0.933  1.00  0.00           H  
HETATM   69  H27 UNL     1       9.406   0.409   2.887  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.432   1.405   3.988  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.474  -0.350   4.294  1.00  0.00           H  
HETATM   72  H30 UNL     1       7.900   1.346   0.994  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.556   1.675  -1.052  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.273   1.992  -3.016  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6   29   29
CONECT    6    7
CONECT    7    8   27   47
CONECT    8    9
CONECT    9   10   23   48
CONECT   10   11   49   50
CONECT   11   12
CONECT   12   13   21   51
CONECT   13   14
CONECT   14   15   17   52
CONECT   15   16   53   54
CONECT   16   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60
CONECT   22   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28   66
CONECT   28   67
CONECT   29   30   41
CONECT   30   31   32   32
CONECT   31   68
CONECT   32   33   39
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   69   70   71
CONECT   38   39   72
CONECT   39   40   40
CONECT   40   41   73
CONECT   41   42   42
CONECT   42   74
END

HMDB0038550
     RDKit          3D
Cassiaside C
 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0705    2.5297   -5.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.7193   -4.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.1985   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.4163   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -0.1464   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.9130   -0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -1.2817   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7703   -0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.1667   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.3506   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.4194    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.3383    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3565    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    2.3305    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    3.1080    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    3.6988    2.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    1.7587    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    2.5365    2.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.3357    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    0.3967    3.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.5011    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547   -1.1266    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -2.6198   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.2653   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -3.1978   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -4.5842   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -2.7910   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -3.4098   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.0722   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -0.4762    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.2461    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.2305    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.7524    2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -1.4647    2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.5235    3.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    0.2049    2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.4072    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.7518    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    0.5394    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    1.0699   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.8493   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3952   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    3.0450   -4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    1.9104   -6.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    3.3471   -5.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.2532   -3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.9185   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.0535   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.6958   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.8050   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.8251   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    3.0627    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    3.8848    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    2.4513    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    3.6773    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    1.7831    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276    2.2502    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435   -0.1134    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.2892    3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.3052    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -1.8095   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.7354   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -4.1944   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.7133    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -4.8687    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -3.1299   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -3.9024   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.6009    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    0.4094    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    1.4049    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -0.3501    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    1.3459    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    1.6755   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    1.9918   -3.0164 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 27  7  1  0
 41 29  1  0
 21 12  1  0
 39 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 31 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Toralactone 9-gentiobioside	HMDB

Chemical Formula

C₂₇H₃₂O₁₅

Average Molecular Weight

596.534

Monoisotopic Molecular Weight

596.174120354

IUPAC Name

10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one

Traditional Name

10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzo[g]isochromen-1-one

CAS Registry Number

119170-52-4

SMILES

COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1

InChI Identifier

InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3

InChI Key

GBGJNKYTLIUCMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Phenolic glycoside
Disaccharide
Glycosyl compound
Isocoumarin
1-naphthol
O-glycosyl compound
Benzopyran
Naphthalene
2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Oxacycle
Ether
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038550)
Cytoplasm (HMDB: HMDB0038550)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038550)

Source

Exogenous

Exogenous (HMDB: HMDB0038550)

Food

Food (HMDB: HMDB0038550)

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: HMDB0038550)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 237 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4275 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	3.32 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-0.91	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.74 m³·mol⁻¹	ChemAxon
Polarizability	58.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	235.739	31661259
DarkChem	[M-H]-	230.515	31661259
DeepCCS	[M+H]+	227.096	30932474
DeepCCS	[M-H]-	224.701	30932474
DeepCCS	[M-2H]-	257.838	30932474
DeepCCS	[M+Na]+	233.602	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	229.2	32859911
AllCCS	[M+NH4]+	231.5	32859911
AllCCS	[M+Na]+	231.8	32859911
AllCCS	[M-H]-	223.7	32859911
AllCCS	[M+Na-2H]-	225.9	32859911
AllCCS	[M+HCOO]-	228.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.22 minutes	32390414
Predicted by Siyang on May 30, 2022	11.249 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	264.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1247.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	397.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	634.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	289.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1258.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	547.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	440.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	248.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cassiaside C	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5006.8	Standard polar	33892256
Cassiaside C	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4679.5	Standard non polar	33892256
Cassiaside C	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5648.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cassiaside C,1TMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5161.9	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5158.2	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5134.7	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5164.0	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5169.1	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5152.0	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5184.7	Semi standard non polar	33892256
Cassiaside C,1TMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5146.4	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5017.0	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #10	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5022.4	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #11	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4999.4	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #12	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5039.0	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #13	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5007.7	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #14	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5029.8	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #15	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4985.2	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #16	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4962.5	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #17	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5002.7	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #18	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4952.4	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #19	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5020.9	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4975.7	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #20	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4989.1	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #21	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5040.8	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #22	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4993.1	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #23	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5032.1	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #24	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5044.2	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #25	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5018.0	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #26	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5054.5	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #27	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4992.6	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #28	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5034.7	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5010.6	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5005.8	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4983.1	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5025.8	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4994.5	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5008.0	Semi standard non polar	33892256
Cassiaside C,2TMS,isomer #9	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5003.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4924.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #10	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4929.3	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #11	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4812.0	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #12	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4945.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #13	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4919.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #14	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4970.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #15	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4863.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #16	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4923.1	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #17	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4955.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #18	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4875.6	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #19	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4953.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4942.3	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #20	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4844.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #21	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4905.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #22	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4973.6	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #23	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4945.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #24	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4919.2	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #25	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4964.7	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #26	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4858.1	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #27	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4947.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #28	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4922.6	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #29	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4967.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4954.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #30	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4865.9	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #31	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4959.1	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #32	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4985.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #33	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4927.0	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #34	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4981.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #35	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4887.9	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #36	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4953.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #37	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4961.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #38	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4934.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #39	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4980.9	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4929.1	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #40	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4875.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #41	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4921.9	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #42	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4946.9	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #43	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4847.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #44	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4944.0	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #45	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4824.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #46	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4868.6	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #47	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4954.2	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #48	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4978.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #49	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4895.0	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4977.7	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #50	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4978.2	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #51	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4849.3	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #52	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4928.2	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #53	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5021.8	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #54	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4903.0	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #55	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4956.4	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #56	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4933.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4878.5	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4929.1	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4905.2	Semi standard non polar	33892256
Cassiaside C,3TMS,isomer #9	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4881.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4870.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #10	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4821.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #11	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4863.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #12	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4758.0	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #13	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4854.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #14	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4736.0	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #15	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4785.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #16	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4808.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #17	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4774.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #18	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4842.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #19	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4741.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4798.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #20	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4758.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #21	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4797.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #22	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4701.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #23	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4789.0	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #24	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4680.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #25	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4723.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #26	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4803.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #27	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4842.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #28	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4736.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #29	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4837.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4763.8	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #30	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4710.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #31	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4769.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #32	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4883.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #33	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4755.8	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #34	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4788.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #35	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4778.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #36	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4845.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #37	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4803.0	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #38	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4869.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #39	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4766.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4833.3	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #40	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4788.1	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #41	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4824.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #42	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4739.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #43	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4813.3	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #44	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4710.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #45	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4761.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #46	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4790.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #47	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4828.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #48	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4746.8	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #49	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4819.1	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4730.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #50	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4719.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #51	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4771.0	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #52	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4927.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #53	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4793.3	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #54	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4826.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #55	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4814.1	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #56	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4803.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #57	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4845.3	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #58	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4752.1	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #59	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4833.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4834.8	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #60	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4722.9	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #61	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4775.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #62	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4863.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #63	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4727.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #64	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4759.6	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #65	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4744.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #66	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4905.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #67	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4755.7	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #68	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4793.8	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #69	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4779.2	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4800.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #70	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4869.4	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	4865.5	Semi standard non polar	33892256
Cassiaside C,4TMS,isomer #9	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	4768.7	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5354.4	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5404.2	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5371.5	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5390.6	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5404.2	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5394.0	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5420.3	Semi standard non polar	33892256
Cassiaside C,1TBDMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5349.7	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #1	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5414.4	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #10	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5444.3	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #11	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5441.1	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #12	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5460.4	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #13	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5433.6	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #14	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5420.3	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #15	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5397.9	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #16	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5394.4	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #17	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5413.5	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #18	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5383.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #19	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5412.3	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #2	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5388.6	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #20	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5403.6	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #21	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5431.8	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #22	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5392.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #23	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5441.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #24	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5461.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #25	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5430.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #26	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5468.7	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #27	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5429.5	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #28	COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5441.9	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #3	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5400.5	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #4	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5407.2	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #5	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5404.2	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #6	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5430.6	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #7	COC1=CC(OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC(C)=CC3=CC2=C1	5400.0	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #8	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5404.7	Semi standard non polar	33892256
Cassiaside C,2TBDMS,isomer #9	COC1=CC(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1	5407.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-3530190000-bb735043825a58f670ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-2334109000-d7edf2203598d39d8fb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	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 - Cassiaside C 10V, Positive-QTOF	splash10-00di-0190180000-83805a3d721f5cf65586	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 20V, Positive-QTOF	splash10-00di-0190100000-5abf08c1f9ea12ad263a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 40V, Positive-QTOF	splash10-00di-1290000000-9426b2407546932b6e6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 10V, Negative-QTOF	splash10-0092-1470290000-a023c77f1b38786e0d60	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 20V, Negative-QTOF	splash10-00fr-2490020000-39d423c1f0b7ccff3f58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 40V, Negative-QTOF	splash10-00fr-2190000000-539917c0d802f3162c43	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 10V, Negative-QTOF	splash10-0002-0020190000-c10ffc4740a78b81624b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 20V, Negative-QTOF	splash10-01xa-4530950000-e2e0993d35a97400f455	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 40V, Negative-QTOF	splash10-05fu-5391120000-cef450f441cc44b556d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 10V, Positive-QTOF	splash10-00di-0090020000-e845c3433cd254a24929	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 20V, Positive-QTOF	splash10-00di-0290110000-6a5871eb2c684e8a003c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside C 40V, Positive-QTOF	splash10-006t-2690210000-b695c3f96de134f47a35	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB017936

KNApSAcK ID

C00055328

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

14189968

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869301

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 Cassiaside C (HMDB0038550)

MOL for HMDB0038550 (Cassiaside C)

3D MOL for HMDB0038550 (Cassiaside C)

3D SDF for HMDB0038550 (Cassiaside C)

3D-SDF for HMDB0038550 (Cassiaside C)

PDB for HMDB0038550 (Cassiaside C)

3D PDB for HMDB0038550 (Cassiaside C)

SMILES for HMDB0038550 (Cassiaside C)

INCHI for HMDB0038550 (Cassiaside C)

Structure for HMDB0038550 (Cassiaside C)

3D Structure for HMDB0038550 (Cassiaside C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra