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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:35 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038814

Secondary Accession Numbers

HMDB38814

Metabolite Identification

Common Name

Scoparin 2''-xyloside

Description

Scoparin 2''-xyloside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Scoparin 2''-xyloside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make scoparin 2''-xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Scoparin 2''-xyloside.

Structure

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

  Mrv0541 05061310402D          

 42 46  0  0  0  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
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 40 24  1  0  0  0  0
 41 17  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END

HMDB0038814
     RDKit          3D
Scoparin 2''-xyloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.5887   -2.6724   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -3.4493   -2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -3.0996   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.0224   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.7062   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.6194    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -0.5681    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.3980    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.4556    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.2642    2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    2.2874    3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.4197    4.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    3.1847    3.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    3.1016    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    4.0000    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.0732    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3623   -1.4229   -2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.1919    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.2206    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3192   -5.0170   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8983   -1.3969   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3023    2.0552    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 72  1  0
M  END

  Mrv0541 05061310402D          

 42 46  0  0  0  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  2  0  0  0  0
 33 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38  1  1  0  0  0  0
 38 16  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 41 17  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038814

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3

> <INCHI_KEY>
ZMXRYFUILUMXHH-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.98567237739679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.348803740666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.929946808561533

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.199554504154354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658066462764

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
138.94619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038814
     RDKit          3D
Scoparin 2''-xyloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.5887   -2.6724   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -3.4493   -2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -3.0996   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.0224   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.7062   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.6194    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -0.5681    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.3980    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.4556    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.2642    2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    2.2874    3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.4197    4.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    3.1847    3.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    3.1016    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    4.0000    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.0732    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.2315    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    3.5842    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    3.9198    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    4.1474   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    5.1822   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    3.1535    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    3.0239   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.8165    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    0.9214    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.3109    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.0011    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.7264   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.4688    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.2513   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.3205   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -3.4346   -2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -3.0478   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -3.7608   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.5629   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.4229   -2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.1919    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.2206    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -2.5081   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -3.6066   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -3.9227   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -5.0170   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -2.8342   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -2.9420   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -1.6005   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -1.3969   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.2818    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    2.0552    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    3.9622    4.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    4.7131    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    2.1045   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    5.0024    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.3121   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    4.5916   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    6.0079   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    3.6948    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    3.5040    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8952    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.2702    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.4563   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.0288   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.6175   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -2.6941    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -4.2881   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -3.4079   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -3.3549   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -3.6457   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.3280   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -1.1194   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -2.2681   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -4.2373   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -5.2814   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 26 17  1  0
 35 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   38                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    9   16                                                       
CONECT    5   11   12                                                       
CONECT    6   13   15                                                       
CONECT    7   17   28                                                       
CONECT    8   14   39                                                       
CONECT    9    2    4   15                                                  
CONECT   10    3   16   29                                                  
CONECT   11    5   18   30                                                  
CONECT   12    5   19   31                                                  
CONECT   13    6   18   32                                                  
CONECT   14    8   20   33                                                  
CONECT   15    6    9   40                                                  
CONECT   16    4   10   38                                                  
CONECT   17    7   21   41                                                  
CONECT   18   11   13   24                                                  
CONECT   19   12   24   25                                                  
CONECT   20   14   23   34                                                  
CONECT   21   17   22   35                                                  
CONECT   22   21   26   36                                                  
CONECT   23   20   27   37                                                  
CONECT   24   18   19   40                                                  
CONECT   25   19   26   41                                                  
CONECT   26   22   25   42                                                  
CONECT   27   23   39   42                                                  
CONECT   28    7                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38    1   16                                                       
CONECT   39    8   27                                                       
CONECT   40   15   24                                                       
CONECT   41   17   25                                                       
CONECT   42   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0038814
HETATM    1  C1  UNL     1       6.589  -2.672  -1.963  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.456  -3.449  -2.241  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.234  -3.100  -1.684  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.055  -2.022  -0.843  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.799  -1.706  -0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.626  -0.619   0.652  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.689  -0.568   1.571  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.643   0.398   2.531  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.575   0.456   3.358  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.588   1.264   2.557  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.524   2.287   3.513  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.488   2.420   4.454  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.458   3.185   3.508  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.470   3.102   2.608  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.624   4.000   2.580  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.501   2.073   1.626  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.494   2.232   0.548  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.817   3.584   0.381  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.084   3.920   0.195  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.296   4.147  -1.310  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.400   5.182  -1.688  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.203   3.154   0.777  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.221   3.024  -0.171  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.769   1.816   1.286  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.800   0.921   1.200  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.566   1.311   0.357  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.407  -0.001   0.496  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.306  -0.726  -0.348  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.051  -1.469   0.519  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.982  -2.251  -0.140  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.290  -3.320  -0.914  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.867  -3.435  -2.191  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.808  -3.048  -1.074  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.423  -3.761  -2.204  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.682  -1.563  -1.386  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.362  -1.423  -2.634  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.541   1.192   1.622  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.622   0.221   0.698  1.00  0.00           O  
HETATM   39  C25 UNL     1       1.766  -2.508  -0.664  1.00  0.00           C  
HETATM   40  C26 UNL     1       1.927  -3.607  -1.513  1.00  0.00           C  
HETATM   41  C27 UNL     1       3.167  -3.923  -2.042  1.00  0.00           C  
HETATM   42  O15 UNL     1       3.319  -5.017  -2.889  1.00  0.00           O  
HETATM   43  H1  UNL     1       6.882  -2.834  -0.908  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.446  -2.942  -2.648  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.335  -1.600  -2.177  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.898  -1.397  -0.577  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.525  -1.282   1.522  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.302   2.055   4.748  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.443   3.962   4.267  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.624   4.713   3.294  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.202   2.105  -0.392  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.249   5.002   0.593  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.031   3.312  -1.936  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.297   4.592  -1.494  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.753   6.008  -1.291  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.658   3.695   1.652  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.023   3.504   0.193  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.436   1.895   2.303  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.560   1.270   0.664  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.136   1.456  -0.623  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.013   0.029  -0.813  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.646  -1.618  -0.780  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.706  -2.694   0.613  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.462  -4.288  -0.376  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.869  -3.408  -2.117  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.278  -3.355  -0.154  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.056  -3.646  -2.918  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.649  -1.328  -1.637  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.274  -1.119  -2.555  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.804  -2.268  -0.217  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.097  -4.237  -1.770  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.197  -5.281  -3.289  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   38
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   12   48
CONECT   13   14   14   49
CONECT   14   15   16
CONECT   15   50
CONECT   16   17   37   37
CONECT   17   18   26   51
CONECT   18   19
CONECT   19   20   22   52
CONECT   20   21   53   54
CONECT   21   55
CONECT   22   23   24   56
CONECT   23   57
CONECT   24   25   26   58
CONECT   25   59
CONECT   26   27   60
CONECT   27   28
CONECT   28   29   35   61
CONECT   29   30
CONECT   30   31   62   63
CONECT   31   32   33   64
CONECT   32   65
CONECT   33   34   35   66
CONECT   34   67
CONECT   35   36   68
CONECT   36   69
CONECT   37   38
CONECT   39   40   70
CONECT   40   41   41   71
CONECT   41   42
CONECT   42   72
END

HMDB0038814
     RDKit          3D
Scoparin 2''-xyloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.5887   -2.6724   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -3.4493   -2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -3.0996   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.0224   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.7062   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.6194    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -0.5681    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.3980    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.4556    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.2642    2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    2.2874    3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.4197    4.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    3.1847    3.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    3.1016    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    4.0000    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.0732    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.2315    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    3.5842    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    3.9198    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    4.1474   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    5.1822   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    3.1535    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    3.0239   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.8165    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    0.9214    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.3109    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.0011    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.7264   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.4688    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.2513   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.3205   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -3.4346   -2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -3.0478   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -3.7608   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.5629   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.4229   -2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.1919    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.2206    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -2.5081   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -3.6066   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -3.9227   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -5.0170   -2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -2.8342   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -2.9420   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -1.6005   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -1.3969   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.2818    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    2.0552    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    3.9622    4.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    4.7131    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    2.1045   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    5.0024    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.3121   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    4.5916   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    6.0079   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    3.6948    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    3.5040    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.8952    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.2702    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.4563   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.0288   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.6175   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -2.6941    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -4.2881   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -3.4079   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -3.3549   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -3.6457   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.3280   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -1.1194   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -2.2681   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -4.2373   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -5.2814   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 26 17  1  0
 35 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Scoparin 2''-O-xyloside	HMDB

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

124934-30-1

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O

InChI Identifier

InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3

InChI Key

ZMXRYFUILUMXHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
3'-hydroxy,4'-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038814)
Cytoplasm (HMDB: HMDB0038814)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038814)

Source

Exogenous

Exogenous (HMDB: HMDB0038814)

Food

Food (HMDB: HMDB0038814)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038814)
Poaceae (HMDB: HMDB0038814)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038814)

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	3.6 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.95 m³·mol⁻¹	ChemAxon
Polarizability	56.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.283	31661259
DarkChem	[M-H]-	221.106	31661259
DeepCCS	[M+H]+	225.019	30932474
DeepCCS	[M-H]-	222.623	30932474
DeepCCS	[M-2H]-	255.744	30932474
DeepCCS	[M+Na]+	230.931	30932474
AllCCS	[M+H]+	234.1	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	235.5	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	236.4	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scoparin 2''-xyloside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O	5640.2	Standard polar	33892256
Scoparin 2''-xyloside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O	5007.4	Standard non polar	33892256
Scoparin 2''-xyloside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O	5565.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scoparin 2''-xyloside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5529.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5510.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5525.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5539.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5548.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5522.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5525.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5535.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5552.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5429.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5385.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5390.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5386.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5384.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5348.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5366.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5395.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5379.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5422.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5390.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5412.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5353.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5375.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5402.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5379.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5399.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5364.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5386.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5419.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5400.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5415.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5404.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5385.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5365.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5346.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5374.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5394.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5375.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5380.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5415.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5421.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5430.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5389.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5410.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5399.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5254.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5239.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5273.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5223.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5256.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5251.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5223.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5244.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5209.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5226.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5295.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5255.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5272.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5233.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5252.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5271.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5235.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5256.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5286.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5263.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5234.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5186.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5272.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5209.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5187.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5212.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5159.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5187.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5187.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5161.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5192.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5143.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5172.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5267.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5211.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5196.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5168.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5181.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5179.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5142.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5158.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5203.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5176.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5151.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5296.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5186.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5240.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5221.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5172.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5196.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5213.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5201.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5155.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5177.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5240.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5242.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5216.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5228.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5228.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5196.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5168.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5182.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5223.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5181.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5201.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5197.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5273.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5158.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #71	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5176.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #72	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5231.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #73	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5201.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #74	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5173.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #75	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5222.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #76	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5237.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #77	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5212.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #78	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5216.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #79	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5194.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5236.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #80	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5265.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #81	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5159.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #82	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5181.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #83	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5165.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #84	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5192.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5250.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5064.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5029.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #100	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4993.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #101	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4968.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #102	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5023.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #103	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4967.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #104	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4997.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #105	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4975.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #106	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4972.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #107	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4951.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #108	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5027.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #109	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5025.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5061.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #110	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5000.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #111	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5023.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #112	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5000.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #113	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4947.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #114	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4968.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #115	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5016.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #116	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5010.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #117	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4985.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #118	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4987.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #119	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4986.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5097.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #120	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4964.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #121	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5035.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #122	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5006.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #123	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5008.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #124	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5041.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #125	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5023.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #126	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4979.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5089.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5026.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5054.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5092.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5034.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5060.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5088.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5059.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5091.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5054.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5071.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5050.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5079.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5017.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5049.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5078.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5073.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5009.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5052.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5046.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5073.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5012.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5045.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5073.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5074.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5041.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5092.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5081.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5037.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5091.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5061.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5067.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5020.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5045.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5070.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5067.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5035.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5095.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5056.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5082.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5018.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5069.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5063.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5036.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5074.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5070.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5042.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5095.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5015.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	4997.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5017.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	5059.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4946.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4978.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5050.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5030.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4973.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4998.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5020.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4964.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4989.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5012.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5085.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5008.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #71	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4978.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #72	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5030.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #73	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5010.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #74	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4949.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #75	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4982.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #76	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5000.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #77	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4942.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #78	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4972.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #79	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4992.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5068.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #80	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4988.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #81	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4962.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #82	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5032.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #83	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5002.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #84	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5027.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #85	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5003.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #86	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5002.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #87	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4976.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #88	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4995.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #89	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4992.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	5094.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #90	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4963.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #91	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5017.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #92	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5022.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #93	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5000.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #94	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4941.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #95	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4965.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #96	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5043.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #97	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4991.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #98	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	5014.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,4TMS,isomer #99	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	5000.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5717.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5711.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5754.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5764.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5779.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5753.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5754.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5716.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,1TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5739.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5806.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5752.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5765.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5755.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5776.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5728.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5730.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5771.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5749.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5790.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5785.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5785.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5730.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5733.3	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5776.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5750.5	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5790.9	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5737.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5737.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5811.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	5791.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5800.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5775.1	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5774.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5763.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	5741.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5737.7	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5756.4	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	5736.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5759.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5777.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5782.0	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5807.6	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5765.2	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5759.8	Semi standard non polar	33892256
Scoparin 2''-xyloside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)=C3O2)=CC=C1O	5769.0	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 - Scoparin 2''-xyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0259-4204490000-96ec10009073574e3655	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (1 TMS) - 70eV, Positive	splash10-0kmj-5201359000-01e1b2a400b5d5469822	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS ("Scoparin 2''-xyloside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scoparin 2''-xyloside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 10V, Positive-QTOF	splash10-01r2-0100980000-96d45b76bbe4e8657245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 20V, Positive-QTOF	splash10-01ot-0200910000-489ac60200dc71438394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 40V, Positive-QTOF	splash10-01ta-1209400000-e95ff053a4d44de9598f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 10V, Negative-QTOF	splash10-0006-1210490000-82d91f0161a5d93a79fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 20V, Negative-QTOF	splash10-01wb-3612920000-dff1f701774358b0a64b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 40V, Negative-QTOF	splash10-0007-9715300000-693a9f90a5cdb843480d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 10V, Negative-QTOF	splash10-0006-0000090000-c2b3948e01c1f6089ea8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 20V, Negative-QTOF	splash10-0006-0000090000-888637a47809c9cf248e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 40V, Negative-QTOF	splash10-000j-0920750000-73591c86632c794505ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 20V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scoparin 2''-xyloside 40V, Positive-QTOF	splash10-0002-0410970000-40969bd069840c7723d8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018240

KNApSAcK ID

C00006227

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977686

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Scoparin 2''-xyloside (HMDB0038814)

MOL for HMDB0038814 (Scoparin 2''-xyloside)

3D MOL for HMDB0038814 (Scoparin 2''-xyloside)

3D SDF for HMDB0038814 (Scoparin 2''-xyloside)

3D-SDF for HMDB0038814 (Scoparin 2''-xyloside)

PDB for HMDB0038814 (Scoparin 2''-xyloside)

3D PDB for HMDB0038814 (Scoparin 2''-xyloside)

SMILES for HMDB0038814 (Scoparin 2''-xyloside)

INCHI for HMDB0038814 (Scoparin 2''-xyloside)

Structure for HMDB0038814 (Scoparin 2''-xyloside)

3D Structure for HMDB0038814 (Scoparin 2''-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra