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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:55 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037433

Secondary Accession Numbers

HMDB37433

Metabolite Identification

Common Name

Paeonoside

Description

Paeonoside 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. Paeonoside is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). Paeonoside has also been detected, but not quantified in, a few different foods, such as broad beans (Vicia faba), fenugreeks (Trigonella foenum-graecum), and hedge mustards (Sisymbrium). This could make paeonoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Paeonoside.

Structure

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


  Mrv0541 02241207532D          

 43 47  0  0  0  0            999 V2000
    1.0719    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9292    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037433
     RDKit          3D
Paeonoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.3832   -1.7448    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.6288    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.3635    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.0097    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.7278    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -0.0353   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6319   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -0.0277   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -0.5692   -1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.1096   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -2.7972   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4490    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -3.8153    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.0986    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -3.0631    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.5715    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6549    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.7434    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    3.7915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.7881   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    5.8293   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    4.7318   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    3.6978   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.7640    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.8573    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.1442    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.2212    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.5095    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.2827    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.4061   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.1149   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -1.3847   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598   -2.1248   -2.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2316   -0.2615   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    1.0049   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7387   -0.0977    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5864    0.8101    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2980   -1.3682    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3188   -0.4029    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.8419   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -0.4275   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2505   -0.6818   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -2.4186   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0573   -2.1496    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.6936   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7367    6.5540   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.5394   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.6869   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.1097   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -1.2813    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.0397   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   -1.9008   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.3898   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.7001   -3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -0.7194   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.6640   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326   -1.0567    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.3008    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    1.5142    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2191   -3.0333    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  7  1  0
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  3 16  2  0
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 14  5  1  0
 23 17  1  0
 43 25  1  0
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  5 44  1  0
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 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END


  Mrv0541 02241207532D          

 43 47  0  0  0  0            999 V2000
    1.0719    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3567   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037433

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2

> <INCHI_KEY>
XFFQVRFGLSBFON-UHFFFAOYSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.71723393008142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.1093380676666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.73800802171757

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102010465303405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037433
     RDKit          3D
Paeonoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.3832   -1.7448    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.6288    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.3635    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.0097    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.7278    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -0.0353   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6319   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -0.0277   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -0.5692   -1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.1096   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -2.7972   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4490    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -3.8153    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.0986    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -3.0631    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.5715    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6549    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.7434    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    3.7915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.7881   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    5.8293   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    4.7318   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    3.6978   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.7640    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.8573    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.1442    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.2212    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.5095    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.2827    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.4061   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.1149   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -1.3847   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598   -2.1248   -2.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2316   -0.2615   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    1.0049   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7387   -0.0977    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5864    0.8101    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    0.4264    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    0.2087    2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.9934    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -1.3682    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.5801    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.4029    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.8419   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -0.4275   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    1.0681   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.2573    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -0.6818   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -2.4186   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -3.6628   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -1.8934    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -4.0303    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -2.1496    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.6936   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    2.0261    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    3.8248    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    6.5540   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.5394   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.6869   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.1097   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -1.2813    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.0397   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   -1.9008   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.3898   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.7001   -3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -0.7194   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.6640   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326   -1.0567    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.3008    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    1.5142    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -0.7550    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.7481    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -3.0333    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 23 17  1  0
 43 25  1  0
 38 29  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.001   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.336  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.336  -2.695   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.001  -3.465   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.666   1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.666  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.666  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.335  -3.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.002   1.155   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.335   1.925   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.002  -5.005   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.002  -3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.335  -2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.669  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.335  -3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.002  -2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.668  -3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.668  -5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.002  -5.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.335  -5.005   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.669  -5.775   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.668  -0.385   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.668   1.155   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.336   1.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.336   3.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.001   4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.001   5.775   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.335   1.155   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.002   3.465   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.335   4.235   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.668   4.235   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.668   5.775   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.669  -3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    7   11                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   14   19   21                                                  
CONECT   21   20   22   43                                                  
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26                                                       
CONECT   26    4   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   34   39   42                                                  
CONECT   42   41                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0037433
HETATM    1  O1  UNL     1       1.383  -1.745   1.606  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.999  -0.629   1.141  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.946   0.363   0.874  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.263  -0.010   1.153  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.032  -0.728   0.170  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.171  -0.035  -0.092  1.00  0.00           O  
HETATM    7  C4  UNL     1       6.062  -0.632  -0.935  1.00  0.00           C  
HETATM    8  C5  UNL     1       7.441  -0.028  -0.642  1.00  0.00           C  
HETATM    9  O4  UNL     1       8.422  -0.569  -1.449  1.00  0.00           O  
HETATM   10  C6  UNL     1       6.182  -2.110  -0.786  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.307  -2.797  -1.624  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.784  -2.449   0.657  1.00  0.00           C  
HETATM   13  O6  UNL     1       5.982  -3.815   0.834  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.301  -2.099   0.759  1.00  0.00           C  
HETATM   15  O7  UNL     1       3.647  -3.063   0.001  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.566   1.572   0.380  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.493   2.655   0.086  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.779   2.743   0.527  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.632   3.792   0.166  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.194   4.788  -0.660  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.058   5.829  -1.011  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.900   4.732  -1.123  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.081   3.698  -0.760  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.265   1.764   0.157  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.649   0.857   0.393  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.985   1.144   0.130  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.983   0.221   0.363  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.292   0.510   0.103  1.00  0.00           O  
HETATM   29  C19 UNL     1      -5.421  -0.283   0.271  1.00  0.00           C  
HETATM   30  O11 UNL     1      -6.026  -0.406  -0.980  1.00  0.00           O  
HETATM   31  C20 UNL     1      -7.204  -1.115  -0.935  1.00  0.00           C  
HETATM   32  C21 UNL     1      -7.656  -1.385  -2.357  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.660  -2.125  -2.991  1.00  0.00           O  
HETATM   34  C22 UNL     1      -8.232  -0.261  -0.211  1.00  0.00           C  
HETATM   35  O13 UNL     1      -8.231   1.005  -0.813  1.00  0.00           O  
HETATM   36  C23 UNL     1      -7.739  -0.098   1.209  1.00  0.00           C  
HETATM   37  O14 UNL     1      -8.586   0.810   1.843  1.00  0.00           O  
HETATM   38  C24 UNL     1      -6.324   0.426   1.259  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.789   0.209   2.528  1.00  0.00           O  
HETATM   40  C25 UNL     1      -2.623  -0.993   0.862  1.00  0.00           C  
HETATM   41  C26 UNL     1      -1.298  -1.368   1.156  1.00  0.00           C  
HETATM   42  O16 UNL     1      -1.016  -2.580   1.645  1.00  0.00           O  
HETATM   43  C27 UNL     1      -0.319  -0.403   0.905  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.379  -0.842  -0.704  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.838  -0.427  -2.022  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.353   1.068  -0.713  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.668  -0.257   0.432  1.00  0.00           H  
HETATM   48  H5  UNL     1       9.251  -0.682  -0.895  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.220  -2.419  -0.943  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.696  -3.663  -1.889  1.00  0.00           H  
HETATM   51  H8  UNL     1       6.371  -1.893   1.387  1.00  0.00           H  
HETATM   52  H9  UNL     1       5.828  -4.030   1.804  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.057  -2.150   1.825  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.004  -2.694  -0.631  1.00  0.00           H  
HETATM   55  H12 UNL     1       4.202   2.026   1.205  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.651   3.825   0.538  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.737   6.554  -1.613  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.594   5.539  -1.773  1.00  0.00           H  
HETATM   59  H16 UNL     1       1.071   3.687  -1.143  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.267   2.110  -0.266  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.250  -1.281   0.666  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.064  -2.040  -0.355  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.619  -1.901  -2.384  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.796  -0.390  -2.833  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.359  -1.700  -3.833  1.00  0.00           H  
HETATM   66  H23 UNL     1      -9.225  -0.719  -0.175  1.00  0.00           H  
HETATM   67  H24 UNL     1      -8.389   1.664  -0.090  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.833  -1.057   1.725  1.00  0.00           H  
HETATM   69  H26 UNL     1      -9.416   0.301   2.104  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.289   1.514   1.071  1.00  0.00           H  
HETATM   71  H28 UNL     1      -5.693  -0.755   2.729  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.354  -1.748   1.062  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.219  -3.033   1.908  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   44
CONECT    6    7
CONECT    7    8   10   45
CONECT    8    9   46   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   53
CONECT   15   54
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   55
CONECT   19   20   20   56
CONECT   20   21   22
CONECT   21   57
CONECT   22   23   23   58
CONECT   23   59
CONECT   24   25
CONECT   25   26   26   43
CONECT   26   27   60
CONECT   27   28   40   40
CONECT   28   29
CONECT   29   30   38   61
CONECT   30   31
CONECT   31   32   34   62
CONECT   32   33   63   64
CONECT   33   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   42   43   43
CONECT   42   73
END

HMDB0037433
     RDKit          3D
Paeonoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.3832   -1.7448    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.6288    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.3635    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.0097    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.7278    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -0.0353   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6319   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -0.0277   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -0.5692   -1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.1096   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -2.7972   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4490    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -3.8153    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.0986    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -3.0631    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.5715    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6549    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.7434    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    3.7915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.7881   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    5.8293   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    4.7318   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    3.6978   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.7640    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.8573    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.1442    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.2212    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.5095    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.2827    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.4061   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.1149   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -1.3847   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598   -2.1248   -2.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2316   -0.2615   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    1.0049   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7387   -0.0977    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5864    0.8101    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    0.4264    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    0.2087    2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.9934    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -1.3682    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.5801    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.4029    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.8419   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -0.4275   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    1.0681   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.2573    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -0.6818   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -2.4186   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -3.6628   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -1.8934    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -4.0303    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -2.1496    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.6936   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    2.0261    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    3.8248    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    6.5540   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.5394   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.6869   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.1097   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -1.2813    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.0397   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   -1.9008   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.3898   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -1.7001   -3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -0.7194   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.6640   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326   -1.0567    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.3008    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    1.5142    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -0.7550    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.7481    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -3.0333    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 23 17  1  0
 43 25  1  0
 38 29  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3,7-diglucoside	HMDB
Kaempferol 3,7-O-diglucoside	HMDB
Peonoside?	HMDB

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

CAS Registry Number

25615-14-9

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a flavonol derivative (CPD-8034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037433)
Cytoplasm (HMDB: HMDB0037433)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037433)

Source

Exogenous

Food

Food (HMDB: HMDB0037433)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Other seed

Hedge mustard (FooDB: FOOD00475)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Endogenous

Plant

Plant (HMDB: HMDB0037433)
Fabaceae (HMDB: HMDB0037433)

Not Available

Nutrient (HMDB: HMDB0037433)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.81 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-2.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.44 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.377	31661259
DarkChem	[M-H]-	229.398	31661259
DeepCCS	[M+H]+	226.11	30932474
DeepCCS	[M-H]-	223.986	30932474
DeepCCS	[M-2H]-	257.225	30932474
DeepCCS	[M+Na]+	231.85	30932474
AllCCS	[M+H]+	231.4	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.8	32859911
AllCCS	[M+HCOO]-	231.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paeonoside	OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5262.9	Standard polar	33892256
Paeonoside	OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5343.8	Standard non polar	33892256
Paeonoside	OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5782.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paeonoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5525.8	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5564.8	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5559.3	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5532.0	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5565.7	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C1O	5557.5	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5577.2	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5599.3	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5572.1	Semi standard non polar	33892256
Paeonoside,1TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5558.3	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5404.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5419.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5392.4	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5432.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5448.7	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5409.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5419.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5392.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5431.0	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5443.1	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5409.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5402.9	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5397.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5426.9	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5434.3	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5404.7	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5424.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5460.3	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5437.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #27	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5419.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5453.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5445.7	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5407.7	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5441.2	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5432.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5417.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #33	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5395.0	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #34	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5434.4	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #35	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C	5466.3	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5467.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5450.3	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #38	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5434.1	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #39	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5464.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5394.1	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5458.7	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5435.2	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5469.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5447.1	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #44	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	5463.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #45	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5439.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5419.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5438.8	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5431.6	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5403.5	Semi standard non polar	33892256
Paeonoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5415.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5217.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5231.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #100	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5345.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #101	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5308.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5273.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #103	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5323.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #104	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5357.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #105	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5317.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #106	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5277.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #107	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C1O	5254.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #108	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5287.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #109	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C1O	5294.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5263.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #110	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5334.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #111	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5352.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #112	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5319.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #113	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5372.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #114	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5318.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #115	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5295.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #116	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5336.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #117	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5325.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5350.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5364.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5290.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #120	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5350.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5272.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5229.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5253.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5258.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5268.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5318.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5305.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5245.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5260.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5286.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5283.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5277.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5271.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5226.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5254.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5325.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5313.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5266.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5201.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5291.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5347.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5290.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5321.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5306.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5329.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5287.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5258.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5281.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5317.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5252.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5236.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5279.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5235.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5284.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5290.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5273.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5199.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5241.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #48	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5191.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5246.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5282.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5335.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5257.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #52	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5296.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #53	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5247.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5302.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5280.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5323.4	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5271.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5324.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5271.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5276.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5218.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5255.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #62	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5258.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #63	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5275.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #64	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5286.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5314.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5283.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5339.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5340.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5286.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5221.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5328.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5258.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5276.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5299.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5255.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5288.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5291.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5270.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5224.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5262.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5254.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5316.3	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5271.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #82	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5304.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #83	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5306.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #84	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5330.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #85	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5290.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5345.7	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5316.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #88	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5363.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #89	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5323.2	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5258.6	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #90	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5342.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #91	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5282.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #92	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5297.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #93	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5310.5	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #94	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5289.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #95	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5328.1	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #96	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5271.0	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #97	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5252.9	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #98	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5317.8	Semi standard non polar	33892256
Paeonoside,3TMS,isomer #99	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5300.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5079.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5140.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #100	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5125.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #101	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5077.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #102	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5107.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #103	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5120.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #104	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5128.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #105	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5131.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5178.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #107	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5099.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #108	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5141.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #109	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5091.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5134.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #110	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5148.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #111	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5085.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #112	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5124.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #113	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5066.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5128.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #115	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5082.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #116	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5029.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #117	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5064.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #118	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5074.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #119	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5085.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5080.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #120	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5086.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #121	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5150.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #122	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5190.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #123	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5128.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #124	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5195.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #125	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5145.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #126	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5084.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #127	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5123.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #128	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5129.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #129	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5141.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5107.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #130	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5145.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #131	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5166.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #132	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5110.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #133	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5146.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #134	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5153.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #135	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5168.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #136	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5169.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #137	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5135.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #138	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5159.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #139	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5120.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5094.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #140	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5162.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #141	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5156.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #142	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5174.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #143	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5202.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #144	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5145.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #145	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5182.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #146	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5179.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #147	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5163.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #148	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5100.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #149	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5142.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5088.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #150	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5225.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #151	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5162.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #152	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5206.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #153	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5200.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #154	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5218.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #155	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5186.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #156	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5164.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #157	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5164.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #158	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5110.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #159	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5148.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5084.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #160	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5175.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #161	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5124.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #162	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5159.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #163	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5176.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #164	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5209.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #165	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5167.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #166	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5181.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #167	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5128.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #168	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5165.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #169	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5142.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5031.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #170	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5177.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #171	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5132.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #172	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5192.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #173	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5220.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #174	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5184.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #175	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5244.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #176	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5187.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #177	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5204.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #178	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5179.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #179	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5191.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5063.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #180	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5210.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #181	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5139.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #182	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5150.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #183	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5195.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #184	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5210.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #185	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5225.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #186	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5190.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #187	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5156.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #188	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5140.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #189	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5167.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5144.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #190	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5153.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #191	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5202.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #192	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5173.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #193	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5160.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #194	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5155.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #195	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5206.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5138.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5154.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #198	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5194.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #199	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5159.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5050.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5144.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #200	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5153.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5211.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #202	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5171.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #203	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5155.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #204	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C1O	5162.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #205	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	5176.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #206	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5191.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #207	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5208.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #208	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5215.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #209	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5208.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5082.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #210	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5235.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5116.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5174.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5110.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5146.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5141.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5162.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5121.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5151.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5098.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5178.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5166.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5167.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5120.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5145.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5157.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5127.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5137.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5085.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5116.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5110.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5183.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5183.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5136.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5160.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5191.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5131.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5165.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5184.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5162.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5151.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5103.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5157.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5154.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5165.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5110.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5142.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5166.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5173.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5120.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #58	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5151.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5216.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5048.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5154.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5186.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #62	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5187.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #63	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5216.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #64	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5173.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5169.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5176.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5122.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5156.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5164.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5080.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5101.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5139.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5145.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5176.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5131.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5222.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5160.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5194.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5191.9	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5220.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5082.4	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5181.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5209.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #82	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5224.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #83	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5191.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #84	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5246.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5169.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5154.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #87	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5080.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #88	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5124.8	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #89	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5075.3	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5089.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #90	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5126.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5173.0	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #92	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5095.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5136.2	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #94	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5088.6	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #95	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5142.5	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #96	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5136.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #97	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5177.7	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #98	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5122.1	Semi standard non polar	33892256
Paeonoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5180.5	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5732.3	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5799.5	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5753.3	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5737.1	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5800.3	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C1O	5791.8	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5804.7	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5787.5	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5805.6	Semi standard non polar	33892256
Paeonoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5798.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5777.9	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5805.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5788.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5802.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5847.3	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5779.1	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5807.6	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5788.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	5805.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5823.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5784.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5767.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5772.2	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5787.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5800.2	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5793.0	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5783.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5838.4	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5814.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5799.3	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5819.9	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5824.4	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5788.1	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5807.2	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5822.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5793.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5774.9	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5797.1	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5831.1	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	5837.7	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5815.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5800.4	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	5820.9	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5769.3	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5837.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5826.1	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5838.9	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5825.0	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5832.3	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5812.0	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5785.5	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5822.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5801.8	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5795.6	Semi standard non polar	33892256
Paeonoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5782.2	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 - Paeonoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-2300290000-30201ac48e1de8c6fef3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 10V, Positive-QTOF	splash10-001m-0020921000-433c4c0f70cf0efe19fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 20V, Positive-QTOF	splash10-0019-0190800000-1313afb2782119eadc84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 40V, Positive-QTOF	splash10-000i-0290300000-cbf9099270c87d0a0d3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 10V, Negative-QTOF	splash10-0a6s-1203945000-39dc0472579fe2bf74ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 20V, Negative-QTOF	splash10-002b-1121920000-2768a0c1ff25da92e02c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 40V, Negative-QTOF	splash10-005j-3293300000-34f15509e4992edc3ee1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 10V, Positive-QTOF	splash10-01ot-0000904000-8b88a7164b5b384e7a28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 20V, Positive-QTOF	splash10-0002-0000901000-749ed27a173f937517ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 40V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 10V, Negative-QTOF	splash10-0a4i-0000009000-6b91d43b19b6416e4b45	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 20V, Negative-QTOF	splash10-0a4j-0000509000-27ba7932f87962d84df6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paeonoside 40V, Negative-QTOF	splash10-0002-0000901000-b669aaaa7a1e0ad84240	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016484

KNApSAcK ID

C00005182

Chemspider ID

24784758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13647408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Paeonoside (HMDB0037433)

MOL for HMDB0037433 (Paeonoside)

3D MOL for HMDB0037433 (Paeonoside)

3D SDF for HMDB0037433 (Paeonoside)

3D-SDF for HMDB0037433 (Paeonoside)

PDB for HMDB0037433 (Paeonoside)

3D PDB for HMDB0037433 (Paeonoside)

SMILES for HMDB0037433 (Paeonoside)

INCHI for HMDB0037433 (Paeonoside)

Structure for HMDB0037433 (Paeonoside)

3D Structure for HMDB0037433 (Paeonoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra