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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-01-22 22:33:17 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005799

Secondary Accession Numbers

HMDB05799

Metabolite Identification

Common Name

Scolymoside

Description

Scolymoside is a minor flavonoid found in the leaves and leaf extracts of artichoke (Cynara scolymus L.). Artichoke and artichoke leaf extracts (ALE) have a long history as a traditional part of the Mediterranean diet as well as in folk medicine for the treatment of dyspeptic disorders. Although several biol. mechanisms of action have been suggested, e.g. increased biliary secretion leading to an increased cholesterol elimination and/or inhibition of 3-hydroxy-3-methylglutaryl CoA (HMG-CoA) reductase activity resulting in a decreased cholesterol biosynthesis, convincing and conclusive human studies investigating the blood cholesterol lowering properties of artichoke or ALE are currently limited. (European Food Research and Technology (2002), 215(2), 149-157.).

Structure

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


  Mrv1652309132023262D          

 42 46  0  0  1  0            999 V2000
    4.5685   -4.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5686   -3.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -4.6747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8540   -5.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -4.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4251   -4.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -3.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -3.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -3.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8541   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -4.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -4.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4265   -4.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -4.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9974   -3.4371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2830   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -3.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7120   -2.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -3.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7120   -5.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8553   -6.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -5.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1409   -7.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   -5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2844   -6.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -7.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -6.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409   -7.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9988   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4278   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -4.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -5.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -3.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  6  1  6  0  0  0
  7  8  1  1  0  0  0
  9 10  1  6  0  0  0
  1 11  1  1  0  0  0
 14 12  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END

HMDB0005799
     RDKit          3D
Scolymoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.1726    2.1732    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    2.0496    1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4920    2.5971    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    1.8288   -0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2594    0.5367   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.0052   -1.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1642   -0.5428   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4225   -1.6087   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.7584   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.9274   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -3.1671   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -4.3648   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.2271   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.4914   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2864    0.6873    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.8445    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    2.8361    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    2.7267    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8717    1.4614    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.5693    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.1744    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -1.0433   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.8248   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.0317    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5390   -4.5452    0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4321   -0.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7002   -1.2591   -1.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8474   -1.4837   -2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.8476   -1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1928   -4.9436    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.1826   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -3.0430   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -1.0045   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  6
  6 48  1  6
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 12 51  1  0
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 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END


  Mrv1652309132023262D          

 42 46  0  0  1  0            999 V2000
    4.5685   -4.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5686   -3.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1396   -3.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -3.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4265   -4.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2844   -6.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -7.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1409   -7.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7133   -5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7133   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -4.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -5.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -3.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  6  1  6  0  0  0
  7  8  1  1  0  0  0
  9 10  1  6  0  0  0
  1 11  1  1  0  0  0
 14 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 11  1  6  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  1  0  0  0
 12 21  1  1  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 21  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 28 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005799

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
SHPPXMGVUDNKLV-KMFFXDMSSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.0679282684618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5888699603333336

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.720925722853059

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.296784796364309

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.9088

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lonicerin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005799
     RDKit          3D
Scolymoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.1726    2.1732    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    2.0496    1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4920    2.5971    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    1.8288   -0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2594    0.5367   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.0052   -1.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1642   -0.5428   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4225   -1.6087   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.7584   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.9274   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -3.1671   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -4.3648   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.2271   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.4914   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.5918   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.5327   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.3609    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.6873    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.8445    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    2.8361    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    2.7267    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7493    3.7589    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.5745    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717    1.4614    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.5693    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.1744    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -1.0433   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.8248   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.0317    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -2.1646    0.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9469   -3.3528    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -4.5452    0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4321   -0.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0061   -3.0705   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.2591   -1.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8474   -1.4837   -2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.8476   -1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9883    2.0633   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    2.9214   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4184    4.2038   -1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.7578    0.8595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9056    2.0707    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    1.3538    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    2.0797    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    3.1186    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    0.9575    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.2449   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.6877   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.2948    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -3.7094   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -5.0577   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -1.7506   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.9271    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    3.7388    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    4.5755    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3020    0.6269    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -0.2938    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.1085    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -2.1383    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.2565    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -3.4107    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -4.9436    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.1826   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -3.0430   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -1.0045   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.6958   -3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900    0.8855   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    2.6020   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    2.7708   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    4.3107   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    3.7464    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    1.9088    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  6
  6 48  1  6
  7 49  1  1
 10 50  1  0
 12 51  1  0
 16 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

HEADER    PROTEIN                                 13-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-20         0                                  
HETATM    1  C   UNK     0       8.528  -7.956   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.528  -6.416   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.194  -8.726   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.194 -10.266   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.861  -7.956   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.527  -8.726   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.861  -6.416   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.527  -5.646   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.195  -5.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.194  -4.106   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.862  -8.726   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.529  -8.726   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.863  -7.956   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.195  -7.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.195  -6.416   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.862  -5.646   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.529  -5.646   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.529  -4.106   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.863  -6.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.196  -5.646   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.529 -10.266   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.530 -11.036   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.530 -12.576   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.864 -10.266   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.196 -10.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.864 -13.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.196 -13.346   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.198 -11.036   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.863 -11.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.198 -12.576   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.864 -14.886   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.863 -12.576   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.196 -14.886   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.531 -10.266   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.865 -11.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.531  -8.726   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.199 -10.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.865  -7.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.199  -8.726   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.547  -7.947   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.547 -11.044   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.530  -6.416   0.000  0.00  0.00           O+0
CONECT    1    2    3   11                                                  
CONECT    2    1    9                                                       
CONECT    3    1    5    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8                                                  
CONECT    8    7                                                            
CONECT    9    2    7   10                                                  
CONECT   10    9                                                            
CONECT   11    1   14                                                       
CONECT   12   14   13   21                                                  
CONECT   13   12   19                                                       
CONECT   14   12   15   11                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   19   15   18                                                  
CONECT   18   17                                                            
CONECT   19   13   17   20                                                  
CONECT   20   19   42                                                       
CONECT   21   12   29                                                       
CONECT   22   23   24   25                                                  
CONECT   23   22   26   27                                                  
CONECT   24   28   22                                                       
CONECT   25   29   22                                                       
CONECT   26   30   31   23                                                  
CONECT   27   32   33   23                                                  
CONECT   28   24   30   34                                                  
CONECT   29   25   21   32                                                  
CONECT   30   26   28                                                       
CONECT   31   26                                                            
CONECT   32   27   29                                                       
CONECT   33   27                                                            
CONECT   34   28   35   36                                                  
CONECT   35   34   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39   41                                                  
CONECT   38   36   39                                                       
CONECT   39   37   38   40                                                  
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42   20                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0005799
HETATM    1  C1  UNL     1      -4.173   2.173   2.682  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.502   2.050   1.228  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.492   2.597   0.406  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.539   1.829  -0.780  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.259   0.537  -0.432  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.159  -0.005  -1.106  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.164  -0.543  -0.066  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.422  -1.609  -0.544  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.925  -1.758  -0.590  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.435  -2.927  -1.120  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.792  -3.167  -1.207  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.251  -4.365  -1.750  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.677  -2.227  -0.760  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.027  -2.491  -0.859  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.429  -3.592  -1.359  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.894  -1.533  -0.404  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.402  -0.361   0.127  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.286   0.687   0.624  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.759   1.844   1.147  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.578   2.836   1.617  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.949   2.727   1.589  1.00  0.00           C  
HETATM   22  O6  UNL     1       8.749   3.759   2.077  1.00  0.00           O  
HETATM   23  C17 UNL     1       8.490   1.575   1.068  1.00  0.00           C  
HETATM   24  O7  UNL     1       9.872   1.461   1.039  1.00  0.00           O  
HETATM   25  C18 UNL     1       7.639   0.569   0.591  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.084  -0.174   0.191  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.205  -1.043  -0.224  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.839  -0.825  -0.146  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.990  -1.032   0.947  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.636  -2.165   0.553  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.947  -3.353   1.238  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.539  -4.545   0.894  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.765  -2.432  -0.882  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.006  -3.071  -1.121  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.700  -1.259  -1.800  1.00  0.00           C  
HETATM   36  O12 UNL     1      -1.847  -1.484  -2.892  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.971   1.848  -1.330  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.988   2.063  -2.687  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.789   2.921  -0.646  1.00  0.00           C  
HETATM   40  O14 UNL     1      -5.418   4.204  -1.039  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.777   2.758   0.859  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.906   2.071   1.314  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.656   1.354   3.264  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.078   2.080   2.878  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.582   3.119   3.098  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.623   0.957   0.983  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.858   2.245  -1.536  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.692   0.688  -1.807  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.556   0.295   0.328  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.781  -3.709  -1.490  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.585  -5.058  -2.080  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.946  -1.751  -0.487  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.676   1.927   1.168  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.150   3.739   2.025  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.324   4.575   2.446  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.302   0.627   0.662  1.00  0.00           H  
HETATM   57  H15 UNL     1       8.134  -0.294   0.202  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.496   0.108   0.278  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.663  -2.138   1.024  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.996  -3.257   2.342  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.876  -3.411   0.969  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.193  -4.944   0.073  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.004  -3.183  -1.234  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.577  -3.043  -0.299  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.689  -1.005  -2.238  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.286  -0.696  -3.100  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.490   0.886  -1.133  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.221   2.602  -3.004  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.841   2.771  -0.971  1.00  0.00           H  
HETATM   70  H28 UNL     1      -4.462   4.311  -0.856  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.771   3.746   1.349  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.570   1.909   0.595  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   35   48
CONECT    7    8   29   49
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   17   52
CONECT   17   18   26
CONECT   18   19   19   25
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   25   25
CONECT   24   56
CONECT   25   57
CONECT   26   27
CONECT   27   28   28
CONECT   28   58
CONECT   29   30
CONECT   30   31   33   59
CONECT   31   32   60   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0005799
     RDKit          3D
Scolymoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.1726    2.1732    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    2.0496    1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4920    2.5971    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    1.8288   -0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2594    0.5367   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.0052   -1.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1642   -0.5428   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4225   -1.6087   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.7584   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.9274   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -3.1671   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -4.3648   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.2271   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.4914   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.5918   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.5327   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.3609    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.6873    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.8445    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    2.8361    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    2.7267    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7493    3.7589    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.5745    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717    1.4614    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.5693    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.1744    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -1.0433   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.8248   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.0317    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -2.1646    0.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9469   -3.3528    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -4.5452    0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4321   -0.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0061   -3.0705   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.2591   -1.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8474   -1.4837   -2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.8476   -1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9883    2.0633   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    2.9214   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4184    4.2038   -1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.7578    0.8595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9056    2.0707    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    1.3538    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    2.0797    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    3.1186    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    0.9575    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.2449   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.6877   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.2948    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -3.7094   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -5.0577   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -1.7506   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.9271    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    3.7388    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    4.5755    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3020    0.6269    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -0.2938    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.1085    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -2.1383    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.2565    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -3.4107    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -4.9436    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -3.1826   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -3.0430   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -1.0045   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.6958   -3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900    0.8855   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    2.6020   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    2.7708   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    4.3107   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    3.7464    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    1.9088    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  6
  6 48  1  6
  7 49  1  1
 10 50  1  0
 12 51  1  0
 16 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one	ChEBI
Lonicerin	ChEBI
Luteolin-7-O-rhamnoside	ChEBI
Luteolin-7-rutinoside	ChEBI
Luteoline-7-rhamnoglucoside	ChEBI
Veronicastroside	ChEBI
Luteolin 7-O-neohesperidoside	Kegg
7-((2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one	Generator
7-((2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one	Generator
Luteolin 7-neohesperidoside	HMDB
Loniceroside	HMDB
Luteolin 7-O-beta-D-neohesperidoside	HMDB
Luteolin 7-O-β-D-neohesperidoside	HMDB
Luteolin 7-beta-neohesperidoside	HMDB
Luteolin 7-β-neohesperidoside	HMDB
Luteolin-neohesperidoside	HMDB
Scolymoside	ChEBI

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.522

Monoisotopic Molecular Weight

594.158470266

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

Traditional Name

lonicerin

CAS Registry Number

25694-72-8

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

InChI Key

SHPPXMGVUDNKLV-KMFFXDMSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:31788 )
glycosyloxyflavone (CHEBI:31788 )
trihydroxyflavone (CHEBI:31788 )
neohesperidoside (CHEBI:31788 )
flavones (C12630 )
Flavones and Flavonols (C12630 )

Ontology

Not Available

Exogenous (HMDB: HMDB0005799)

Food

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Other fruit

Date (FooDB: FOOD00135)

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)

Pome

Pear (FooDB: FOOD00152)

Fruits (FooDB: FOOD00871)

Herb and spice

Herb

Other seed

Quinoa (FooDB: FOOD00441)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	1.87 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.59	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.91 m³·mol⁻¹	ChemAxon
Polarizability	57.07 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
DeepCCS	[M+H]+	226.287	30932474
DeepCCS	[M-H]-	224.383	30932474
DeepCCS	[M-2H]-	258.239	30932474
DeepCCS	[M+Na]+	232.401	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	228.9	32859911
AllCCS	[M+NH4]+	231.4	32859911
AllCCS	[M+Na]+	231.7	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scolymoside	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	5961.3	Standard polar	33892256
Scolymoside	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	5008.3	Standard non polar	33892256
Scolymoside	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	5535.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scolymoside,1TMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5207.6	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5202.3	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5206.7	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5200.4	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5207.8	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5249.6	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5215.4	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5219.2	Semi standard non polar	33892256
Scolymoside,1TMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5223.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5069.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5077.9	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #11	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5049.8	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5100.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #13	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5060.7	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #14	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5065.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5077.0	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5066.8	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5087.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5053.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5079.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5080.0	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #20	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5082.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #21	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5088.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #22	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5083.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5060.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5071.9	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5071.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #26	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5084.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5069.3	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #28	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5061.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #29	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5058.0	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5050.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #30	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5075.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5095.3	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5091.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5107.4	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #34	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5084.0	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #35	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5082.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #36	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5094.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5076.2	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5077.6	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5074.1	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5068.7	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5079.5	Semi standard non polar	33892256
Scolymoside,2TMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5064.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4915.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4900.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #11	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4896.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4878.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #13	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4907.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #14	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4885.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4884.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4873.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4858.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4884.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4982.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4895.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #20	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4942.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #21	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4935.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #22	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4954.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4945.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4932.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4949.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #26	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4947.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4954.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #28	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4948.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #29	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4921.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4913.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #30	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4901.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4945.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4910.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4897.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #34	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4925.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #35	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4936.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #36	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4942.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4897.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #38	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4882.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #39	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4913.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4915.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #40	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4921.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4874.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4860.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4889.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #44	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4972.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #45	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4969.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #46	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4982.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4940.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4947.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4942.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4918.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #50	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4928.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #51	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4912.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #52	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4930.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4921.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4942.5	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4947.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #56	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4924.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #57	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4914.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #58	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4939.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #59	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4901.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4900.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #60	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4890.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #61	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4916.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #62	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4957.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #63	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4964.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #64	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4961.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #65	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4964.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #66	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4925.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #67	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4915.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #68	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4946.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #69	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4901.9	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4925.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #70	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4892.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #71	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4923.8	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #72	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4928.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #73	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4936.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #74	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4934.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #75	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4946.0	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #76	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4934.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #77	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4961.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #78	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4901.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #79	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4900.3	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4932.7	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #80	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4900.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #81	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4923.1	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #82	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4926.2	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #83	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4925.6	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #84	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4966.4	Semi standard non polar	33892256
Scolymoside,3TMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4906.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4830.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4757.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #100	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4852.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #101	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4843.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #102	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4841.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #103	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4825.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #104	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4860.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #105	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4817.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #106	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4825.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #107	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4816.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #108	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4801.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #109	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4806.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #11	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4785.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #110	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4799.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #111	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4892.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #112	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4838.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #113	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4833.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #114	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4861.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #115	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4801.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #116	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4801.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #117	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4807.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #118	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4787.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #119	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4784.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4852.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #120	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4791.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #121	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4841.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #122	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4846.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #123	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4842.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #124	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4843.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #125	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4809.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #126	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4825.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #13	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4826.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #14	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4802.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4838.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4814.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4787.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4824.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4821.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4794.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #20	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4824.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #21	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4822.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #22	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4832.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4835.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4823.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4799.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #26	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4836.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4837.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #28	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4795.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #29	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4773.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4789.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #30	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4809.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4787.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4762.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4798.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #34	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4794.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #35	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4796.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #36	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4793.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4823.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #38	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4776.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #39	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4755.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4789.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #40	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4792.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4773.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4749.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4787.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #44	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4778.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #45	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4774.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #46	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4775.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4908.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4890.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4919.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4775.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #50	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4875.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #51	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4878.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #52	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4887.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4868.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4869.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4877.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #56	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4878.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #57	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4837.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #58	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4820.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #59	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4781.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4803.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #60	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4781.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #61	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4805.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #62	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4805.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #63	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4765.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #64	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4762.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #65	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4786.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #66	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4849.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #67	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4826.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #68	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4862.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #69	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4813.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4781.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #70	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4823.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #71	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4818.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #72	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4859.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #73	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4820.9	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #74	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4805.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #75	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4839.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #76	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4820.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #77	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4801.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #78	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4833.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #79	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4793.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4778.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #80	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4796.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #81	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4791.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #82	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4801.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #83	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4781.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #84	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4816.1	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #85	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4776.0	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #86	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #87	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4772.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #88	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4902.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #89	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4912.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4772.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #90	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4910.7	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #91	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4879.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #92	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4846.3	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #93	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4799.6	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #94	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4792.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #95	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4820.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #96	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4786.4	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #97	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4777.5	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #98	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4805.2	Semi standard non polar	33892256
Scolymoside,4TMS,isomer #99	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4838.7	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5415.7	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5412.5	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5431.2	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5411.1	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5410.2	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5460.5	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5433.7	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5431.7	Semi standard non polar	33892256
Scolymoside,1TBDMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5445.3	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5437.5	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5483.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #11	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5440.0	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5478.2	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #13	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5450.4	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #14	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5447.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5464.7	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5456.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5504.4	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5458.8	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5465.7	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #2	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5484.4	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #20	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5464.8	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #21	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5481.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #22	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5518.8	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5472.5	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5449.9	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5450.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #26	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5471.5	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5483.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #28	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5451.2	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #29	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5456.7	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5442.0	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #30	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5472.4	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5492.6	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5499.8	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5516.3	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #34	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5462.1	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #35	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5469.2	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #36	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5474.5	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5457.6	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5455.5	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #6	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5466.8	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #7	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5449.3	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5465.2	Semi standard non polar	33892256
Scolymoside,2TBDMS,isomer #9	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5440.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS ("Scolymoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scolymoside GC-MS (TMS_2_15) - 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 - Scolymoside 10V, Negative-QTOF	splash10-0006-0000190000-ee0dffbc486ea35cdc73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scolymoside 20V, Negative-QTOF	splash10-0007-0050790000-78f3ad64dc2e73c42762	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scolymoside 40V, Negative-QTOF	splash10-000i-0090010000-cc88c56ede36cc635a13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scolymoside 10V, Positive-QTOF	splash10-000j-0090040000-a54c3c3887f86153c273	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scolymoside 20V, Positive-QTOF	splash10-000b-0090910000-3b2001accbf27fc7e1d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scolymoside 40V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

LUTEOLIN-7-O-NEOHESPERIDOSIDE

BiGG ID

Not Available

Wikipedia Link

Veronicastroside

METLIN ID

Not Available

PubChem Compound

5282152

PDB ID

Not Available

ChEBI ID

31788

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

Not Available

Showing metabocard for Scolymoside (HMDB0005799)

MOL for HMDB0005799 (Scolymoside)

3D MOL for HMDB0005799 (Scolymoside)

3D SDF for HMDB0005799 (Scolymoside)

3D-SDF for HMDB0005799 (Scolymoside)

PDB for HMDB0005799 (Scolymoside)

3D PDB for HMDB0005799 (Scolymoside)

SMILES for HMDB0005799 (Scolymoside)

INCHI for HMDB0005799 (Scolymoside)

Structure for HMDB0005799 (Scolymoside)

3D Structure for HMDB0005799 (Scolymoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra