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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:10 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031746

Secondary Accession Numbers

HMDB31746

Metabolite Identification

Common Name

Vescalin

Description

Vescalin, also known as castalagin or vescalene, belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Vescalin has been detected, but not quantified in, nuts. This could make vescalin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Vescalin.

Structure

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


  Mrv0541 02241211422D          

 45 50  0  0  0  0            999 V2000
    1.9427   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    0.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2946    2.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7441    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6650   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
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  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
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  4 37  1  0  0  0  0
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  8 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 30 35  2  0  0  0  0
 31 32  1  0  0  0  0
 31 43  2  0  0  0  0
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 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0031746
     RDKit          3D
Vescalin
 65 70  0  0  0  0  0  0  0  0999 V2000
    2.8459    2.2341    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.5569    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.9663    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.0153    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.4848    2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.5553    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    3.1455   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.4337    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.5226   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.3712   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.3164   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.5706   -2.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.9430   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.4605   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.7615    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.3060    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -3.6186    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -4.9058    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -3.1326   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -4.0825   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -1.8851   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.3528   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1753   -2.5627    1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7612    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5607   -0.3266   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5313    1.3702   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9824   -0.7086   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.5644    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2026    1.3127   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7205   -3.1995   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 65  1  0
M  END


  Mrv0541 02241211422D          

 45 50  0  0  0  0            999 V2000
    1.9427   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4796    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7441    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 44  2  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  1  0  0  0  0
 31 43  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031746

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

> <INCHI_KEY>
PPUHUWSVCUJGTD-UHFFFAOYSA-N

> <FORMULA>
C27H20O18

> <MOLECULAR_WEIGHT>
632.4369

> <EXACT_MASS>
632.064963836

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
54.83671683910817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5,7,9,11(28),12,14,16(21),17,19-nonaene-4,22,27-trione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.41725373433333324

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.755850814770209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2434615959886175

> <JCHEM_PKA_STRONGEST_BASIC>
-5.356890359953938

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
142.07889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
castalin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031746
     RDKit          3D
Vescalin
 65 70  0  0  0  0  0  0  0  0999 V2000
    2.8459    2.2341    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.5569    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.9663    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.0153    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.4848    2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.5553    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    3.1455   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.4337    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.5226   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.3712   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.3164   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.5706   -2.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.9430   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.4605   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.7615    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.3060    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -3.6186    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -4.9058    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -3.1326   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -4.0825   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -1.8851   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.3528   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -1.5185    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.5627    1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7612    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.9573    2.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    0.2726    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    1.1067    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.4390   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.3266   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    0.0821   -2.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.3429   -3.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    1.3702   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.1781   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.8818   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.5744   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -0.7086   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.5644    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.0590    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.3575   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    0.9527   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.8946   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -1.6429   -1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.3989   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.6954   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.0740    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    3.4560    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.4529    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.0107    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    3.9825   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    2.5988    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    3.3051   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -4.2185    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -5.5284    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -3.9372   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.7181    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.6335    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662    0.9549    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.3127   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6307   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    2.6486   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    2.0560    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108    0.4108   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -1.4112   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -3.1995   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 38  2  1  0
 34  9  1  0
 44 37  1  0
 21 13  2  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 39 62  1  0
 41 63  1  0
 43 64  1  0
 45 65  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.626  -4.443   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.611  -4.549   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.832   0.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.192   1.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.512   3.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.895   3.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.279   4.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.730   5.401   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.517   6.674   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.611  -1.780   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.148   3.405   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.758   2.856   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.844   1.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.446  -0.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.090  -1.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.406  -3.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.324  -4.311   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.924  -5.753   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.497   1.654   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.328   3.065   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.486   4.357   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.956  -0.742   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.695  -0.144   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.804   1.374   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.343   7.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.114   5.507   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.972   4.503   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.417   4.995   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.902  -3.302   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.018  -4.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.609  -4.192   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.381  -5.653   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.800  -5.727   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.587  -7.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.376  -5.887   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.541   2.947   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.714   1.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.595   0.387   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.122   0.591   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.327  -1.926   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.049  -1.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.516  -1.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.241  -2.899   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.740  -3.262   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.334  -2.544   0.000  0.00  0.00           O+0
CONECT    1    2   33   44                                                  
CONECT    2    1                                                            
CONECT    3    4   23   42                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8                                                            
CONECT   10   15                                                            
CONECT   11   12                                                            
CONECT   12    7   11   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   22                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20    6   19   21                                                  
CONECT   21   20                                                            
CONECT   22   14   23                                                       
CONECT   23    3   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    8   25   27                                                  
CONECT   27    5   26   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33    1   32   34                                                  
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   37                                                            
CONECT   37    4   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   38   40   42                                                  
CONECT   42    3   41   43                                                  
CONECT   43   31   42   44                                                  
CONECT   44    1   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0031746
HETATM    1  O1  UNL     1       2.846   2.234   1.872  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.299   1.557   0.847  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.050   1.966   0.611  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.257   2.015   0.848  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.556   2.485   2.288  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.090   1.555   3.145  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.870   3.146  -0.025  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.068   3.434   0.596  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.145   2.523  -1.462  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.366   1.371  -1.479  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.385   0.316  -1.560  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.232   0.571  -2.654  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.483  -0.943  -0.811  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.730  -1.460  -0.315  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.751  -2.761   0.181  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.955  -3.306   0.693  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.699  -3.619   0.245  1.00  0.00           C  
HETATM   18  O8  UNL     1       0.802  -4.906   0.743  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.533  -3.133  -0.228  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.557  -4.082  -0.153  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.624  -1.885  -0.701  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.071  -1.353  -0.589  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.642  -1.519   0.689  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.175  -2.563   1.530  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.625  -0.761   1.245  1.00  0.00           C  
HETATM   26  O11 UNL     1      -4.164  -0.957   2.486  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.076   0.273   0.447  1.00  0.00           C  
HETATM   28  O12 UNL     1      -5.090   1.107   0.972  1.00  0.00           O  
HETATM   29  C17 UNL     1      -3.544   0.439  -0.768  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.561  -0.327  -1.378  1.00  0.00           C  
HETATM   31  C19 UNL     1      -1.978   0.082  -2.619  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.190  -0.343  -3.519  1.00  0.00           O  
HETATM   33  O14 UNL     1      -2.531   1.370  -2.889  1.00  0.00           O  
HETATM   34  C20 UNL     1      -2.491   2.178  -1.566  1.00  0.00           C  
HETATM   35  C21 UNL     1      -3.887   1.882  -1.340  1.00  0.00           C  
HETATM   36  O15 UNL     1      -4.670   2.574  -0.509  1.00  0.00           O  
HETATM   37  C22 UNL     1       2.982  -0.709  -0.225  1.00  0.00           C  
HETATM   38  C23 UNL     1       3.201   0.564   0.260  1.00  0.00           C  
HETATM   39  C24 UNL     1       4.526   1.059   0.181  1.00  0.00           C  
HETATM   40  C25 UNL     1       5.590   0.357  -0.343  1.00  0.00           C  
HETATM   41  O16 UNL     1       6.864   0.953  -0.369  1.00  0.00           O  
HETATM   42  C26 UNL     1       5.359  -0.895  -0.819  1.00  0.00           C  
HETATM   43  O17 UNL     1       6.394  -1.643  -1.357  1.00  0.00           O  
HETATM   44  C27 UNL     1       4.086  -1.399  -0.755  1.00  0.00           C  
HETATM   45  O18 UNL     1       3.952  -2.695  -1.281  1.00  0.00           O  
HETATM   46  H1  UNL     1      -0.836   1.074   0.695  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.061   3.456   2.488  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.605   2.453   2.537  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.577   2.011   3.868  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.189   3.983  -0.142  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.469   2.599   0.869  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.822   3.305  -2.193  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.993  -4.218   1.048  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.030  -5.528   0.787  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.481  -3.937  -0.522  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.541  -2.718   2.428  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.948  -1.633   3.143  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.466   0.955   1.884  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.203   1.313  -0.685  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.461   1.631  -2.235  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.604   2.649  -0.797  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.812   2.056   0.545  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.611   0.411  -0.758  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.337  -1.411  -1.464  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.721  -3.200  -1.661  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   38
CONECT    3    4
CONECT    4    5    7   46
CONECT    5    6   47   48
CONECT    6   49
CONECT    7    8    9   50
CONECT    8   51
CONECT    9   10   34   52
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   21   21
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   53
CONECT   17   18   19   19
CONECT   18   54
CONECT   19   20   21
CONECT   20   55
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   25
CONECT   24   56
CONECT   25   26   27   27
CONECT   26   57
CONECT   27   28   29
CONECT   28   58
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   59
CONECT   35   36   60
CONECT   36   61
CONECT   37   38   38   44
CONECT   38   39
CONECT   39   40   40   62
CONECT   40   41   42
CONECT   41   63
CONECT   42   43   44   44
CONECT   43   64
CONECT   44   45
CONECT   45   65
END

HMDB0031746
     RDKit          3D
Vescalin
 65 70  0  0  0  0  0  0  0  0999 V2000
    2.8459    2.2341    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.5569    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.9663    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.0153    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.4848    2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.5553    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    3.1455   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.4337    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.5226   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.3712   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.3164   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.5706   -2.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.9430   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.4605   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.7615    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.3060    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -3.6186    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -4.9058    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -3.1326   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -4.0825   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -1.8851   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.3528   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -1.5185    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.5627    1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7612    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.9573    2.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    0.2726    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    1.1067    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.4390   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.3266   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    0.0821   -2.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.3429   -3.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    1.3702   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.1781   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.8818   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.5744   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -0.7086   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.5644    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.0590    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    0.3575   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    0.9527   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.8946   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -1.6429   -1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.3989   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.6954   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.0740    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    3.4560    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.4529    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.0107    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    3.9825   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    2.5988    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    3.3051   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -4.2185    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -5.5284    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -3.9372   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.7181    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.6335    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662    0.9549    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.3127   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6307   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    2.6486   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    2.0560    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108    0.4108   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -1.4112   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -3.1995   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 38  2  1  0
 34  9  1  0
 44 37  1  0
 21 13  2  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 24 56  1  0
 26 57  1  0
 28 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 39 62  1  0
 41 63  1  0
 43 64  1  0
 45 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vescalagin, (33beta)-isomer	HMDB
Castalagin	HMDB
Vescalagin	HMDB
Vescalene	HMDB
Vescalin	MeSH

Chemical Formula

C₂₇H₂₀O₁₈

Average Molecular Weight

632.4369

Monoisotopic Molecular Weight

632.064963836

IUPAC Name

7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5,7,9,11(28),12,14,16(21),17,19-nonaene-4,22,27-trione

Traditional Name

castalin

CAS Registry Number

34112-28-2

SMILES

OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O

InChI Identifier

InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

InChI Key

PPUHUWSVCUJGTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.8 g/L	ALOGPS
logP	1.14	ALOGPS
logP	-0.42	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	142.08 m³·mol⁻¹	ChemAxon
Polarizability	54.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.427	31661259
DarkChem	[M-H]-	225.138	31661259
DeepCCS	[M-2H]-	261.155	30932474
DeepCCS	[M+Na]+	235.366	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	234.2	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.2	32859911
AllCCS	[M-H]-	241.4	32859911
AllCCS	[M+Na-2H]-	243.2	32859911
AllCCS	[M+HCOO]-	245.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vescalin	OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O	6537.0	Standard polar	33892256
Vescalin	OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O	4583.1	Standard non polar	33892256
Vescalin	OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O	5773.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vescalin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5830.9	Semi standard non polar	33892256
Vescalin,1TMS,isomer #10	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5767.2	Semi standard non polar	33892256
Vescalin,1TMS,isomer #11	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5794.7	Semi standard non polar	33892256
Vescalin,1TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5885.6	Semi standard non polar	33892256
Vescalin,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5801.3	Semi standard non polar	33892256
Vescalin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5764.6	Semi standard non polar	33892256
Vescalin,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5818.9	Semi standard non polar	33892256
Vescalin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5797.6	Semi standard non polar	33892256
Vescalin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5790.3	Semi standard non polar	33892256
Vescalin,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5796.9	Semi standard non polar	33892256
Vescalin,1TMS,isomer #8	C[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C23)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5857.6	Semi standard non polar	33892256
Vescalin,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5759.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5770.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #10	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5703.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #11	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5813.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5657.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5738.5	Semi standard non polar	33892256
Vescalin,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5656.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5610.5	Semi standard non polar	33892256
Vescalin,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5653.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5782.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5646.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5599.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5708.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5591.9	Semi standard non polar	33892256
Vescalin,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5750.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5683.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5603.5	Semi standard non polar	33892256
Vescalin,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5582.5	Semi standard non polar	33892256
Vescalin,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5600.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5746.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5594.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O	5573.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5552.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5750.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5713.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5687.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5646.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5685.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #34	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5805.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #35	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5680.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5629.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5625.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5774.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5680.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5755.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #40	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5719.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5785.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O)=C3C1O	5652.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #43	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5608.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C1O	5598.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O[Si](C)(C)C	5756.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #46	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O	5678.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #47	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O)C2O	5610.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #48	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C3=C1O)C2O	5581.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #49	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O)C2O	5563.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5720.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #50	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O[Si](C)(C)C	5719.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #51	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5758.2	Semi standard non polar	33892256
Vescalin,2TMS,isomer #52	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5652.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #53	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5608.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #54	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5605.8	Semi standard non polar	33892256
Vescalin,2TMS,isomer #55	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O[Si](C)(C)C)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5758.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #56	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5786.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #57	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5722.1	Semi standard non polar	33892256
Vescalin,2TMS,isomer #58	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5723.9	Semi standard non polar	33892256
Vescalin,2TMS,isomer #59	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O[Si](C)(C)C	5765.5	Semi standard non polar	33892256
Vescalin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5754.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #60	C[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C23)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5843.9	Semi standard non polar	33892256
Vescalin,2TMS,isomer #61	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5618.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #62	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5665.4	Semi standard non polar	33892256
Vescalin,2TMS,isomer #63	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5739.3	Semi standard non polar	33892256
Vescalin,2TMS,isomer #64	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O	5663.7	Semi standard non polar	33892256
Vescalin,2TMS,isomer #65	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5746.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #66	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5785.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5850.6	Semi standard non polar	33892256
Vescalin,2TMS,isomer #8	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5751.0	Semi standard non polar	33892256
Vescalin,2TMS,isomer #9	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5707.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5624.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5706.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #100	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O[Si](C)(C)C	5549.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #101	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5539.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5499.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #103	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5538.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5657.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5533.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #106	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5496.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #107	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5488.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #108	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5625.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #109	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5488.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5591.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5513.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #111	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5585.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #112	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5451.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #113	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O	5415.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #114	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5406.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #115	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5545.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #116	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5489.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5541.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5408.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #119	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O	5396.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5556.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #120	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5362.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #121	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5498.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #122	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5585.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #123	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5450.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #124	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O	5414.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #125	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5405.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #126	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5543.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #127	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5582.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #128	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O	5541.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #129	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5536.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5515.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #130	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5663.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #131	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	5482.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #132	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	5454.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #133	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O[Si](C)(C)C	5549.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #134	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	5436.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #135	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O[Si](C)(C)C)=C1O	5509.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #136	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(O)=C1O	5509.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #137	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5546.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #138	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5568.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #139	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5645.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5556.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #140	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5513.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #141	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5470.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #142	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5462.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #143	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5610.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #144	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5544.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #145	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5602.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #146	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5466.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #147	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5426.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #148	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5417.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #149	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5559.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5684.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #150	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5644.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #151	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5511.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #152	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5469.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #153	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5461.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #154	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5607.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #155	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5639.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #156	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5596.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #157	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5592.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #158	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5730.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #159	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C1O	5535.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5548.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #160	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C1O	5511.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #161	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O[Si](C)(C)C	5612.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #162	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1O	5492.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #163	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O[Si](C)(C)C	5564.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #164	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O[Si](C)(C)C	5571.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #165	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O	5587.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #166	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5651.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #167	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O)=C3C1O	5531.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #168	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C2C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5495.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #169	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C1O	5488.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5510.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #170	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O[Si](C)(C)C	5617.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #171	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5684.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #172	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O)=C3C1O	5560.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #173	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5520.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #174	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C1O	5512.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #175	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O[Si](C)(C)C	5648.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #176	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O)=C3C1O	5622.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #177	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5588.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #178	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C1O	5577.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #179	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O[Si](C)(C)C	5714.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5503.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #180	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O	5525.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #181	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C1O	5508.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #182	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C)=C(O)C(O)=C3C1O[Si](C)(C)C	5597.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #183	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5488.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #184	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5564.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #185	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C1O[Si](C)(C)C	5558.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #186	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O[Si](C)(C)C)C2O	5529.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #187	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5493.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #188	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O	5487.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #189	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O[Si](C)(C)C	5614.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5640.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #190	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O	5650.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #191	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C3=C1O)C2O	5489.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #192	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C3=C1O)C2O	5463.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #193	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O)C2O[Si](C)(C)C	5557.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #194	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O)C2O	5590.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #195	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C3=C1O)C2O	5446.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #196	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C3=C1O)C2O[Si](C)(C)C	5518.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #197	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C3=C1O)C2O	5550.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #198	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O)C2O[Si](C)(C)C	5520.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #199	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O)C2O	5546.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5659.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5576.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #200	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O[Si](C)(C)C	5675.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #201	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O	5525.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #202	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5509.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #203	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C4=C1C(=O)OC(C4O[Si](C)(C)C)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5602.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #204	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5625.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #205	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5486.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #206	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5563.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #207	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5588.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #208	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C4O[Si](C)(C)C)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5558.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #209	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C4O)C(OC3=O)C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5579.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5555.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #210	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O[Si](C)(C)C)C(OC3=O)C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5716.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #211	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5587.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #212	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O[Si](C)(C)C	5620.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #213	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5680.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #214	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O[Si](C)(C)C)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O	5620.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #215	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5681.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #216	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O[Si](C)(C)C	5724.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #217	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5538.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #218	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C	5598.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #219	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5634.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #22	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5572.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #220	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O[Si](C)(C)C	5641.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #23	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5723.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #24	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5565.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #25	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5549.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #26	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5525.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #27	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5677.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #28	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5622.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #29	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5660.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5612.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #30	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5731.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #31	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5581.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #32	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5559.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #33	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5537.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #34	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5687.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #35	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5617.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #36	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5698.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #37	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5557.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #38	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5531.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #39	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5512.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5578.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #40	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5652.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #41	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5731.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #42	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5581.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #43	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5558.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #44	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5536.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #45	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5686.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #46	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5727.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #47	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5687.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #48	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5683.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #49	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5791.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5607.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #50	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C1O	5606.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #51	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C1O	5597.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #52	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O[Si](C)(C)C	5691.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #53	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1O	5561.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #54	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O[Si](C)(C)C	5657.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #55	C[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O[Si](C)(C)C	5647.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5608.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5510.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5481.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #59	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5508.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5745.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #60	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5629.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #61	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C	5504.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5478.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #63	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C)C(O)=C1O	5463.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C1=C2C(=O)OC3C(O[Si](C)(C)C)C2=C(O)C(O)=C1O	5602.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #65	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5571.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #66	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5526.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5567.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #68	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5693.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #69	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5563.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5602.8	Semi standard non polar	33892256
Vescalin,3TMS,isomer #70	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5524.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #71	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5517.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5661.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #73	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5528.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #74	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5556.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #75	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5622.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #76	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5492.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #77	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C)=C3C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5460.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5448.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5590.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C)C(O)=C2C1O	5569.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #80	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C2O	5524.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #81	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C3=C1O)C2O	5451.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C3=C1O)C2O	5417.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #83	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C3=C1O)C2O	5406.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #84	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O[Si](C)(C)C	5542.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #85	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5584.0	Semi standard non polar	33892256
Vescalin,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5618.7	Semi standard non polar	33892256
Vescalin,3TMS,isomer #87	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5491.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5457.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #89	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5445.9	Semi standard non polar	33892256
Vescalin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5556.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5585.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #91	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O	5616.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #92	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O[Si](C)(C)C	5578.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C)=C2C1O	5570.5	Semi standard non polar	33892256
Vescalin,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C	5710.1	Semi standard non polar	33892256
Vescalin,3TMS,isomer #95	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C(O)C=C1C(=O)OC(CO)C2O	5518.6	Semi standard non polar	33892256
Vescalin,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C1O	5501.2	Semi standard non polar	33892256
Vescalin,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C)=C(O)C(O)=C2C1O[Si](C)(C)C	5588.4	Semi standard non polar	33892256
Vescalin,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5478.3	Semi standard non polar	33892256
Vescalin,3TMS,isomer #99	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC(CO)C1O	5553.1	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6020.9	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5952.1	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5975.2	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6127.8	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5980.0	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5960.5	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5992.6	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	5977.4	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5975.6	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5975.9	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C23)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	6086.1	Semi standard non polar	33892256
Vescalin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5936.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6112.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1O	6047.8	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C(C)(C)C	6198.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C(C)(C)C)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	6007.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6063.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5996.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	5964.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5995.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6150.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C1O	5987.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(CO)C1O	5950.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6063.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1O	5941.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C(C)(C)C	6111.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6021.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5951.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5943.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	5951.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O	6117.0	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	5943.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	5926.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O)C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	5900.0	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6098.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(CO)C(O)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C1=C2C(=O)OC3C(O[Si](C)(C)C(C)(C)C)C2=C(O)C(O)=C1O	6077.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6004.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	5969.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6003.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6168.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C1O	5996.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1O	5954.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1O	5949.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C(O)C(CO)OC2=O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O[Si](C)(C)C(C)(C)C	6131.2	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=C(C(O)=C(O)C(O)=C4)C3=C1O[Si](C)(C)C(C)(C)C)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	6030.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6101.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	6054.2	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O	6152.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C1O	5991.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5958.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C1O	5947.2	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(CO)C(O)C(OC3=O)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C1O[Si](C)(C)C(C)(C)C	6113.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C(C)(C)C)C2O	6029.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C3=C1O)C2O	5964.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C3=C1O)C2O	5955.8	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C3=C1O)C2O	5918.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6079.1	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O[Si](C)(C)C(C)(C)C	6090.0	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C4=CC(O)=C(O)C(O)=C42)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O)C2O	6133.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5993.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5957.2	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C4=C1C(=O)OC(C4O)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	5949.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O[Si](C)(C)C(C)(C)C)C(OC3=O)C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	6116.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C4O)C(OC3=O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C12	6151.7	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C(C)(C)C)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	6083.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #58	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	6094.5	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O[Si](C)(C)C(C)(C)C	6123.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6102.4	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C23)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C(C)(C)C	6271.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C(C)(C)C)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O	5968.9	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	5994.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C(C)(C)C	6105.6	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #64	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C2OC(=O)C4=C(C(O)=C(O)C(O)=C4C3=C1O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)=C(O)C=C1C(=O)OC(CO)C2O	6004.8	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #65	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C1OC(=O)C3=C(C(O)=C(O)C(O)=C32)C2=C(C=C(O)C(O)=C2O)C(=O)OC(CO)C1O[Si](C)(C)C(C)(C)C	6117.8	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #66	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C14)C(OC3=O)C2O	6150.3	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O[Si](C)(C)C(C)(C)C)C1OC(=O)C2=C3C(O)=C(O)C(O)=C2C1O	6236.2	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C1O	6096.0	Semi standard non polar	33892256
Vescalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C1O)C1OC(=O)C2=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1O	6060.8	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 - Vescalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-1000029000-a1d913cc63d1d351f1ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vescalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	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 - Vescalin 10V, Positive-QTOF	splash10-001i-0000009000-05363fd6437f11a14f36	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 20V, Positive-QTOF	splash10-015a-2000049000-929818df4948fdd4bf01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 40V, Positive-QTOF	splash10-0597-9002421000-776146555e43b040777e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 10V, Negative-QTOF	splash10-001i-0000019000-32d329a8dcdb4edf8596	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 20V, Negative-QTOF	splash10-01q9-1000059000-e8e82efa161d2cacd0c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 40V, Negative-QTOF	splash10-05dl-9100030000-31de2b03ce8e9cd6aea6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 10V, Negative-QTOF	splash10-001i-0000009000-52a5e817af7ce42a1e37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 20V, Negative-QTOF	splash10-0fai-0000019000-ccc7512d6bde109039eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 40V, Negative-QTOF	splash10-00fr-0000092000-ddb6b12a8cddda5d435c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 10V, Positive-QTOF	splash10-001i-0000009000-7f3469150d89e94640aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 20V, Positive-QTOF	splash10-001i-0000009000-828ee9b6fa7e16a1dff0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalin 40V, Positive-QTOF	splash10-00ba-0000092000-ac3b576175b5c6e7d148	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008415

KNApSAcK ID

C00058091

Chemspider ID

90329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827691

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Vescalin → ({7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-24-yl}methoxy)sulfonic acid	details
Vescalin → [7,8,9,12,13,14,17,18,19,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-25-yl]oxidanesulfonic acid	details
Vescalin → [7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Vescalin → 6-{[7,8,9,12,13,14,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,9,12,13,14,17,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-18-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,9,12,13,14,17,18,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-19-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,9,13,14,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-12-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,9,12,14,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,9,12,13,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[8,9,12,13,14,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,9,12,13,14,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Vescalin → 6-{[7,8,12,13,14,17,18,19,25,29-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5,7,9,11,13,15(28),16,18,20-nonaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Vescalin (HMDB0031746)

MOL for HMDB0031746 (Vescalin)

3D MOL for HMDB0031746 (Vescalin)

3D SDF for HMDB0031746 (Vescalin)

3D-SDF for HMDB0031746 (Vescalin)

PDB for HMDB0031746 (Vescalin)

3D PDB for HMDB0031746 (Vescalin)

SMILES for HMDB0031746 (Vescalin)

INCHI for HMDB0031746 (Vescalin)

Structure for HMDB0031746 (Vescalin)

3D Structure for HMDB0031746 (Vescalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions