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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:50 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038477

Secondary Accession Numbers

HMDB38477

Metabolite Identification

Common Name

Cassiaside B

Description

Cassiaside B 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 B 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 b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiaside B.

Structure

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

  Mrv0541 05061310292D          

 40 44  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    0.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    1.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
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 13  3  1  0  0  0  0
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 39 16  1  0  0  0  0
 39 24  1  0  0  0  0
 40 22  1  0  0  0  0
 40 24  1  0  0  0  0
M  END

HMDB0038477
     RDKit          3D
Cassiaside B
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.0586    3.4356    4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    3.7140    3.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8385    3.1526    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    2.2351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.6481   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.9727    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.0608   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3400   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.0895   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.7703   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.4709   -2.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.8202   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.8734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0393    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.8280    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.2645    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9884    1.5789    2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 70  1  0
M  END

  Mrv0541 05061310292D          

 40 44  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28 13  2  0  0  0  0
 29 14  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 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  2  1  0  0  0  0
 35 12  1  0  0  0  0
 36  7  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 25  1  0  0  0  0
 38 10  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 39 24  1  0  0  0  0
 40 22  1  0  0  0  0
 40 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038477

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3

> <INCHI_KEY>
FKKPTUZRYGLMMA-UHFFFAOYSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.508

> <EXACT_MASS>
566.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.64049704826502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-1.4483390363333326

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.701619537600378

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.28494860861299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
132.79699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038477
     RDKit          3D
Cassiaside B
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.0586    3.4356    4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    3.7140    3.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    2.8229    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    3.1526    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    2.2351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.6481   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.9727    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.0608   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3400   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.0895   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.7703   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.4709   -2.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.8202   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.8734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0393    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.8280    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.2645    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    0.1334    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    0.5874    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -0.7644    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.0381    4.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.6075    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.9771    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.4715   -3.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    1.4682   -4.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    0.8688   -4.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.0983   -3.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.1479   -3.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.4180   -4.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -1.1437   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -2.1274   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -1.9367   -2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -3.3094   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -3.5284    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -4.8107    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -2.5723    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -1.4321    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -0.5259    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.6725    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    1.5789    2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.7311    5.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    2.9396    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    4.3466    5.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    4.1442    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    3.5459   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.0731   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.2973   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.7056   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.9157   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    0.6631   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    2.1431    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    1.5314    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -0.1420    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.6716    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.0260    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    0.4119    4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.4462    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -2.4703    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.5115   -4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.1203   -5.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.8368   -5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.1240   -3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.0235   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -1.5628   -5.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -4.0701   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -5.5909   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -5.0306    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -4.7157   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -0.7780    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.3398    3.5719 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
  5  7  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40  3  1  0
 39  7  1  0
 28 10  1  0
 37 30  1  0
 22 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 33 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 40 70  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.861   2.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.107   5.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.830   4.628   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.337   4.308   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.891   1.699   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.240   5.866   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.686   3.598   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.744   3.682   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.076   6.786   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   35                                                            
CONECT    3   10   13                                                       
CONECT    4   11   12                                                       
CONECT    5   11   15                                                       
CONECT    6   12   14                                                       
CONECT    7   16   36                                                       
CONECT    8   26   27                                                       
CONECT    9   26   37                                                       
CONECT   10    1    3   38                                                  
CONECT   11    4    5   17                                                  
CONECT   12    4    6   35                                                  
CONECT   13    3   18   28                                                  
CONECT   14    6   17   29                                                  
CONECT   15    5   18   38                                                  
CONECT   16    7   19   39                                                  
CONECT   17   11   14   22                                                  
CONECT   18   13   15   22                                                  
CONECT   19   16   20   30                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   24   32                                                  
CONECT   22   17   18   40                                                  
CONECT   23   25   26   33                                                  
CONECT   24   21   39   40                                                  
CONECT   25   23   36   37                                                  
CONECT   26    8    9   23   34                                             
CONECT   27    8                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   26                                                            
CONECT   35    2   12                                                       
CONECT   36    7   25                                                       
CONECT   37    9   25                                                       
CONECT   38   10   15                                                       
CONECT   39   16   24                                                       
CONECT   40   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0038477
HETATM    1  C1  UNL     1      -3.059   3.436   4.770  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.469   3.714   3.521  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.429   2.823   2.475  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.839   3.153   1.277  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.814   2.235   0.246  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.216   2.648  -0.926  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.357   0.973   0.345  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.372   0.061  -0.702  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.762   0.340  -1.898  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.483  -0.089  -2.312  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.513   0.770  -1.831  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.778   0.471  -2.319  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.316  -0.820  -1.775  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.456  -0.873  -0.411  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.340   0.039   0.141  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.609   0.828   1.026  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.511   1.265   1.988  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.473   0.133   2.217  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.753   0.587   2.532  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.982  -0.764   3.356  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.951  -0.038   4.538  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.434  -0.608   0.913  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.229  -1.977   1.103  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.890   0.472  -3.808  1.00  0.00           C  
HETATM   25  O10 UNL     1       2.778   1.468  -4.200  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.532   0.869  -4.384  1.00  0.00           C  
HETATM   27  O11 UNL     1       0.190   2.098  -3.848  1.00  0.00           O  
HETATM   28  C17 UNL     1      -0.447  -0.148  -3.814  1.00  0.00           C  
HETATM   29  O12 UNL     1      -0.023  -1.418  -4.196  1.00  0.00           O  
HETATM   30  C18 UNL     1      -3.006  -1.144  -0.492  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.103  -2.127  -1.464  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.599  -1.937  -2.595  1.00  0.00           O  
HETATM   33  C20 UNL     1      -3.753  -3.309  -1.198  1.00  0.00           C  
HETATM   34  C21 UNL     1      -4.314  -3.528   0.036  1.00  0.00           C  
HETATM   35  C22 UNL     1      -5.010  -4.811   0.304  1.00  0.00           C  
HETATM   36  O14 UNL     1      -4.214  -2.572   0.959  1.00  0.00           O  
HETATM   37  C23 UNL     1      -3.603  -1.432   0.744  1.00  0.00           C  
HETATM   38  C24 UNL     1      -3.580  -0.526   1.794  1.00  0.00           C  
HETATM   39  C25 UNL     1      -2.948   0.673   1.565  1.00  0.00           C  
HETATM   40  C26 UNL     1      -2.988   1.579   2.623  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.401   2.731   5.324  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.048   2.940   4.683  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.217   4.347   5.376  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.405   4.144   1.189  1.00  0.00           H  
HETATM   45  H5  UNL     1      -0.801   3.546  -1.074  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.179  -1.073  -1.889  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.436   1.297  -1.928  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.771  -1.706  -2.145  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.363  -0.916  -2.193  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.808   0.663  -0.650  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.100   2.143   1.639  1.00  0.00           H  
HETATM   52  H12 UNL     1       3.041   1.531   2.947  1.00  0.00           H  
HETATM   53  H13 UNL     1       6.414  -0.142   2.333  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.610  -1.672   3.412  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.925  -1.026   3.098  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.086   0.412   4.694  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.431  -0.446   0.406  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.037  -2.470   0.829  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.192  -0.511  -4.227  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.255   1.120  -5.009  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.564   0.837  -5.472  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.785   2.124  -3.601  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.450   0.024  -4.261  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.279  -1.563  -5.141  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.828  -4.070  -1.948  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.454  -5.591  -0.279  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.982  -5.031   1.377  1.00  0.00           H  
HETATM   68  H28 UNL     1      -6.055  -4.716  -0.094  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.045  -0.778   2.735  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.449   1.340   3.572  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   44
CONECT    5    6    7    7
CONECT    6   45
CONECT    7    8   39
CONECT    8    9   30   30
CONECT    9   10
CONECT   10   11   28   46
CONECT   11   12
CONECT   12   13   24   47
CONECT   13   14   48   49
CONECT   14   15
CONECT   15   16   22   50
CONECT   16   17
CONECT   17   18   51   52
CONECT   18   19   20   22
CONECT   19   53
CONECT   20   21   54   55
CONECT   21   56
CONECT   22   23   57
CONECT   23   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   28   61
CONECT   27   62
CONECT   28   29   63
CONECT   29   64
CONECT   30   31   37
CONECT   31   32   32   33
CONECT   33   34   34   65
CONECT   34   35   36
CONECT   35   66   67   68
CONECT   36   37
CONECT   37   38   38
CONECT   38   39   69
CONECT   39   40   40
CONECT   40   70
END

HMDB0038477
     RDKit          3D
Cassiaside B
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.0586    3.4356    4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    3.7140    3.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    2.8229    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    3.1526    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    2.2351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.6481   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.9727    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.0608   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3400   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.0895   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.7703   -1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.4709   -2.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.8202   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.8734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.0393    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.8280    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.2645    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    0.1334    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    0.5874    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -0.7644    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.0381    4.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.6075    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.9771    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.4715   -3.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    1.4682   -4.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    0.8688   -4.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.0983   -3.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.1479   -3.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.4180   -4.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -1.1437   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -2.1274   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -1.9367   -2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -3.3094   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -3.5284    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -4.8107    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -2.5723    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -1.4321    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -0.5259    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.6725    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    1.5789    2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.7311    5.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    2.9396    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    4.3466    5.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    4.1442    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    3.5459   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.0731   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.2973   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.7056   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.9157   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    0.6631   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    2.1431    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    1.5314    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -0.1420    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.6716    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.0260    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    0.4119    4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.4462    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -2.4703    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.5115   -4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.1203   -5.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.8368   -5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.1240   -3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.0235   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -1.5628   -5.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -4.0701   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -5.5909   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -5.0306    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -4.7157   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -0.7780    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.3398    3.5719 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
  5  7  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40  3  1  0
 39  7  1  0
 28 10  1  0
 37 30  1  0
 22 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 33 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 40 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₄

Average Molecular Weight

566.508

Monoisotopic Molecular Weight

566.163555668

IUPAC Name

5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

119170-51-3

SMILES

COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1

InChI Identifier

InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3

InChI Key

FKKPTUZRYGLMMA-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
Glycosyl compound
1-naphthol
Chromone
O-glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Naphthalene
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Vinylogous ester
Secondary alcohol
Acetal
Oxacycle
Ether
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen 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: HMDB0038477)
Cytoplasm (HMDB: HMDB0038477)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038477)

Source

Exogenous

Exogenous (HMDB: HMDB0038477)

Food

Food (HMDB: HMDB0038477)

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: HMDB0038477)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 231.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6506 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	1.71 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-1.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3.1	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	7	ChemAxon
Refractivity	132.8 m³·mol⁻¹	ChemAxon
Polarizability	54.64 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]+	223.395	31661259
DarkChem	[M-H]-	220.692	31661259
DeepCCS	[M+H]+	220.144	30932474
DeepCCS	[M-H]-	217.748	30932474
DeepCCS	[M-2H]-	250.632	30932474
DeepCCS	[M+Na]+	226.243	30932474
AllCCS	[M+H]+	225.0	32859911
AllCCS	[M+H-H2O]+	223.6	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.8	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	222.9	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cassiaside B	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4743.7	Standard polar	33892256
Cassiaside B	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4434.0	Standard non polar	33892256
Cassiaside B	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5186.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cassiaside B,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4784.7	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #2	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4798.8	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #3	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4751.2	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #4	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4797.7	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #5	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4765.8	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #6	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4748.7	Semi standard non polar	33892256
Cassiaside B,1TMS,isomer #7	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4774.0	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4670.4	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #10	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4640.4	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #11	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4668.4	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #12	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4650.2	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #13	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4619.9	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #14	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4594.3	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #15	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4624.4	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #16	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4672.6	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #17	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4644.9	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #18	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4681.3	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #19	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4645.5	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4628.8	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #20	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4667.3	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #21	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4656.6	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4681.0	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4655.7	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4644.8	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4663.3	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #7	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4660.6	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #8	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4688.9	Semi standard non polar	33892256
Cassiaside B,2TMS,isomer #9	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4666.2	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4532.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4568.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4556.3	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4583.1	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4558.1	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4579.6	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4570.3	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #16	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4549.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #17	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4548.7	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #18	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4510.6	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #19	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4570.4	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4567.1	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #20	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4577.4	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #21	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4544.6	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #22	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4595.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #23	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4559.6	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #24	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4584.2	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #25	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4573.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #26	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4529.8	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #27	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4491.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #28	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4553.3	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #29	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4504.4	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4564.7	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #30	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4534.2	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #31	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4519.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #32	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4560.0	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #33	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4590.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #34	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4580.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #35	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4597.5	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4552.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4569.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4515.3	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4513.9	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4502.0	Semi standard non polar	33892256
Cassiaside B,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4520.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4409.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4466.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4393.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4382.5	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4408.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4407.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4434.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4422.2	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4434.0	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4464.1	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4450.2	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4417.8	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4492.6	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #21	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4441.6	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #22	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4400.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #23	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4471.1	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #24	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4421.1	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #25	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4460.5	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #26	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4438.1	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #27	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4468.8	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #28	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4506.3	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #29	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4483.4	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4410.0	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #30	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4512.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #31	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4394.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #32	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4437.2	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #33	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4415.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #34	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4444.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #35	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4508.8	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4430.4	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4449.2	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4433.7	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4467.1	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4452.9	Semi standard non polar	33892256
Cassiaside B,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4480.0	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4967.0	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #2	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4997.6	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #3	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4940.6	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #4	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5007.7	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #5	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4989.0	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #6	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	4981.5	Semi standard non polar	33892256
Cassiaside B,1TBDMS,isomer #7	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	4994.3	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5090.8	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #10	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5068.1	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #11	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5071.9	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #12	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5044.5	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #13	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5016.4	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #14	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5017.0	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #15	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5015.6	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #16	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5077.3	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #17	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5066.7	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #18	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5082.4	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #19	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5063.9	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5039.1	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #20	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5077.3	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #21	COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5068.1	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5084.9	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5067.4	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5076.0	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=CC2=C1	5067.2	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #7	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5049.4	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #8	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5093.5	Semi standard non polar	33892256
Cassiaside B,2TBDMS,isomer #9	COC1=CC(O)=C2C(OC3OC(COC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1	5066.6	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-5140290000-621a44a8d58a0fd2e83e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-5130119000-e70a905d5abe741a9fe8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS ("Cassiaside B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiaside B 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 - Cassiaside B 10V, Positive-QTOF	splash10-00di-0190270000-8d9a6fb1626d05b2ceef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 20V, Positive-QTOF	splash10-00di-0190110000-9fefba22d40005a2bfea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 40V, Positive-QTOF	splash10-00di-1290000000-90d0fcfd8e3dc0066139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 10V, Negative-QTOF	splash10-01c0-0360190000-7ec893054df34eca8e9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 20V, Negative-QTOF	splash10-00di-0690030000-c62643d07cf8ecc7dbd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 40V, Negative-QTOF	splash10-00dr-2490000000-2ca8dfe99a5653be6960	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 10V, Positive-QTOF	splash10-00di-0090000000-031a5312b116bdf1aa4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 20V, Positive-QTOF	splash10-00di-0190000000-44650f46d91d4829ca0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 40V, Positive-QTOF	splash10-00dj-2690200000-ee9acbcf8acc2650ccb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 10V, Negative-QTOF	splash10-014i-1000390000-55924c9e65afa377128d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 20V, Negative-QTOF	splash10-0g4i-3231910000-cc1e6afdb610d43b3251	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B 40V, Negative-QTOF	splash10-00dl-2490000000-7edd4c414b1ff79b5145	2021-09-23	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

FDB017841

KNApSAcK ID

C00055015

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

131752379

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868641

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 B (HMDB0038477)

MOL for HMDB0038477 (Cassiaside B)

3D MOL for HMDB0038477 (Cassiaside B)

3D SDF for HMDB0038477 (Cassiaside B)

3D-SDF for HMDB0038477 (Cassiaside B)

PDB for HMDB0038477 (Cassiaside B)

3D PDB for HMDB0038477 (Cassiaside B)

SMILES for HMDB0038477 (Cassiaside B)

INCHI for HMDB0038477 (Cassiaside B)

Structure for HMDB0038477 (Cassiaside B)

3D Structure for HMDB0038477 (Cassiaside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra