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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:45:27 UTC

Update Date

2021-09-26 23:06:29 UTC

HMDB ID

HMDB0253343

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Icariside I

Description

3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 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. 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Icariside i is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Icariside I is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652308231919222D          

 38 41  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  3  1  0  0  0  0
 35 14  1  0  0  0  0
 36 17  1  0  0  0  0
 36 27  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END

HMDB0253343
     RDKit          3D
Icariside I
 68 71  0  0  0  0  0  0  0  0999 V2000
    9.3843   -0.7727    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.4010    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -0.7507    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -1.4200    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.7917   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.6003   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.1901   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.5436   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.9440   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.1715   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.0532    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -0.7958    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.3017    2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.1543    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.0103    4.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.5304   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.3009   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.0836   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.2084   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.9009   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.1425   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -3.1465   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794    0.2827   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    0.0939   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.4320    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    1.7915    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.0213    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2803    1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.6726   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    2.4805   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    3.6067   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    2.1093   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.8085   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.8614   -2.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3294   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    3.0871   -2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.2584   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    0.5995    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -0.0187    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783   -0.1966    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -1.4997    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -2.4927    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -1.3152   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1589   -1.6640   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3521   -1.7877    4.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.0001    4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2520   -0.6715   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.8796   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.4597   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9850   -1.1294    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2394    3.0011   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    2.3297   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.1609    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
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 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 20 23  1  0
 23 24  1  0
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 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  6 37  1  0
 37 38  2  0
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 35  7  2  0
 32  9  1  0
 27 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 11 44  1  0
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 14 47  1  0
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 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

  Mrv1652308231919222D          

 38 41  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  4  1  0  0  0  0
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 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  3  1  0  0  0  0
 35 14  1  0  0  0  0
 36 17  1  0  0  0  0
 36 27  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253343

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3

> <INCHI_KEY>
IYCPMVXIUPYNHI-UHFFFAOYSA-N

> <FORMULA>
C27H30O11

> <MOLECULAR_WEIGHT>
530.526

> <EXACT_MASS>
530.178811786

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.35593324226568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.066257747666667

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.433105108095436

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0724116823364875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344940455

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
135.75079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253343
     RDKit          3D
Icariside I
 68 71  0  0  0  0  0  0  0  0999 V2000
    9.3843   -0.7727    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.4010    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -0.7507    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -1.4200    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.7917   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.6003   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.1901   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.5436   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.9440   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.1715   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.0532    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -0.7958    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.3017    2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.1543    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.0103    4.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.5304   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.3009   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.0836   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.2084   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.9009   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.1425   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -3.1465   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794    0.2827   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    0.0939   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.4320    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    1.7915    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.0213    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2803    1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.6726   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    2.4805   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    3.6067   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    2.1093   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.8085   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.8614   -2.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3294   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    3.0871   -2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.2584   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    0.5995    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -0.0187    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783   -0.1966    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -1.4997    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -2.4927    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -1.3152   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.6700    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.6640   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -0.1795    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.9832    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.5960    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.7010    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.1563    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.7877    4.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.0001    4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.8355   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -0.6715   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.8796   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.4597   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -2.7379   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    1.2271   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7996    0.9686   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -0.1551    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    1.9201    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.7015    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -1.1294    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.0266   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    4.2654   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    3.0011   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    2.3297   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.1609    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  6 37  1  0
 37 38  2  0
 38  3  1  0
 35  7  2  0
 32  9  1  0
 27 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   35                                                            
CONECT    4    9   12                                                       
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9    4   15                                                       
CONECT   10   16   17                                                       
CONECT   11   18   28                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5    6   25                                                  
CONECT   14    7    8   35                                                  
CONECT   15    9   17   26                                                  
CONECT   16   10   19   29                                                  
CONECT   17   10   15   36                                                  
CONECT   18   11   20   37                                                  
CONECT   19   16   21   26                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   23   31                                                  
CONECT   22   20   24   32                                                  
CONECT   23   21   25   33                                                  
CONECT   24   22   27   34                                                  
CONECT   25   13   23   38                                                  
CONECT   26   15   19   38                                                  
CONECT   27   24   36   37                                                  
CONECT   28   11                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35    3   14                                                       
CONECT   36   17   27                                                       
CONECT   37   18   27                                                       
CONECT   38   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0253343
HETATM    1  C1  UNL     1       9.384  -0.773   1.193  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.171  -1.401   0.915  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.042  -0.751   0.445  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.868  -1.420   0.186  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.744  -0.792  -0.280  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.720   0.600  -0.528  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.451   1.190  -0.947  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.328   0.544  -0.590  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.135   0.944  -0.888  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.075   0.172  -0.451  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.372  -1.053   0.314  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.792  -0.796   1.692  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.127  -1.302   2.706  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.072  -2.154   2.560  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.593  -1.010   4.103  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.250   0.530  -0.729  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.245  -0.301  -0.254  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.590  -0.084  -0.455  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.085  -1.208  -1.156  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.307  -0.901  -1.676  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.201  -2.143  -1.620  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.576  -3.147  -2.381  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.979   0.283  -1.051  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.365   0.094  -1.266  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.794   0.432   0.418  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.951   1.791   0.731  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.389  -0.021   0.835  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.537  -1.280   1.418  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.468   1.673  -1.448  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.403   2.480  -1.906  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.679   3.607  -2.618  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.902   2.109  -1.622  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.993   2.808  -2.015  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.884   3.861  -2.675  1.00  0.00           O  
HETATM   35  C25 UNL     1       3.284   2.329  -1.668  1.00  0.00           C  
HETATM   36  O11 UNL     1       4.301   3.087  -2.124  1.00  0.00           O  
HETATM   37  C26 UNL     1       5.882   1.258  -0.268  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.036   0.600   0.212  1.00  0.00           C  
HETATM   39  H1  UNL     1       9.278  -0.019   2.002  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.678  -0.197   0.267  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.174  -1.500   1.393  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.875  -2.493   0.372  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.827  -1.315  -0.482  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.550  -1.670   0.318  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.159  -1.664  -0.180  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.663  -0.180   1.858  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.936  -2.983   1.816  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.967  -1.596   2.265  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.306  -2.701   3.519  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.233  -1.156   4.841  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.352  -1.788   4.343  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.034   0.000   4.171  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.804   0.835  -0.995  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.252  -0.671  -2.783  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.138  -1.880  -2.169  1.00  0.00           H  
HETATM   56  H18 UNL     1      -6.421  -2.460  -0.597  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.336  -2.738  -3.255  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.689   1.227  -1.601  1.00  0.00           H  
HETATM   59  H21 UNL     1      -7.800   0.969  -1.302  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.557  -0.155   0.940  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.864   1.920   1.106  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.957   0.701   1.552  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.985  -1.129   2.288  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.453   2.027  -1.708  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.108   4.265  -3.004  1.00  0.00           H  
HETATM   66  H28 UNL     1       5.239   3.001  -2.116  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.953   2.330  -0.369  1.00  0.00           H  
HETATM   68  H30 UNL     1       7.932   1.161   0.400  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   37
CONECT    7    8   35   35
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   16
CONECT   11   12   44   45
CONECT   12   13   13   46
CONECT   13   14   15
CONECT   14   47   48   49
CONECT   15   50   51   52
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   53
CONECT   19   20
CONECT   20   21   23   54
CONECT   21   22   55   56
CONECT   22   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   62
CONECT   28   63
CONECT   29   30   64
CONECT   30   31   32   32
CONECT   31   65
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   66
CONECT   37   38   38   67
CONECT   38   68
END

HMDB0253343
     RDKit          3D
Icariside I
 68 71  0  0  0  0  0  0  0  0999 V2000
    9.3843   -0.7727    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.4010    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -0.7507    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -1.4200    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.7917   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.6003   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.1901   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.5436   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.9440   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.1715   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.0532    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -0.7958    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.3017    2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.1543    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.0103    4.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.5304   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.3009   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.0836   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.2084   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.9009   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.1425   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -3.1465   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794    0.2827   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    0.0939   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.4320    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    1.7915    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.0213    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2803    1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.6726   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    2.4805   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    3.6067   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    2.1093   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.8085   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    3.8614   -2.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3294   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    3.0871   -2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.2584   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    0.5995    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -0.0187    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783   -0.1966    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -1.4997    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -2.4927    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -1.3152   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.6700    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.6640   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -0.1795    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.9832    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.5960    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.7010    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.1563    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.7877    4.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.0001    4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.8355   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -0.6715   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.8796   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.4597   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -2.7379   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    1.2271   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7996    0.9686   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -0.1551    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    1.9201    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.7015    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -1.1294    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.0266   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    4.2654   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    3.0011   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    2.3297   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.1609    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  6 37  1  0
 37 38  2  0
 38  3  1  0
 35  7  2  0
 32  9  1  0
 27 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₁

Average Molecular Weight

530.526

Monoisotopic Molecular Weight

530.178811786

IUPAC Name

3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3

InChI Key

IYCPMVXIUPYNHI-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-7-o-glycoside
8-prenylated flavone
4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.44	ALOGPS
logP	2.07	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.75 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.412	30932474
DeepCCS	[M-H]-	212.016	30932474
DeepCCS	[M-2H]-	244.9	30932474
DeepCCS	[M+Na]+	220.324	30932474
AllCCS	[M+H]+	225.5	32859911
AllCCS	[M+H-H2O]+	223.7	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.7	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	226.0	32859911
AllCCS	[M+HCOO]-	228.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Icariside I	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	5090.9	Standard polar	33892256
Icariside I	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4447.3	Standard non polar	33892256
Icariside I	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4777.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Icariside I,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4477.1	Semi standard non polar	33892256
Icariside I,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4193.4	Standard non polar	33892256
Icariside I,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6527.2	Standard polar	33892256
Icariside I,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4548.4	Semi standard non polar	33892256
Icariside I,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4237.7	Standard non polar	33892256
Icariside I,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6538.5	Standard polar	33892256
Icariside I,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4527.1	Semi standard non polar	33892256
Icariside I,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4101.5	Standard non polar	33892256
Icariside I,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6407.1	Standard polar	33892256
Icariside I,1TMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4514.2	Semi standard non polar	33892256
Icariside I,1TMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4099.4	Standard non polar	33892256
Icariside I,1TMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	6425.5	Standard polar	33892256
Icariside I,1TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4531.2	Semi standard non polar	33892256
Icariside I,1TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4113.7	Standard non polar	33892256
Icariside I,1TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	6428.6	Standard polar	33892256
Icariside I,1TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4544.2	Semi standard non polar	33892256
Icariside I,1TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4185.3	Standard non polar	33892256
Icariside I,1TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6516.0	Standard polar	33892256
Icariside I,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4318.8	Semi standard non polar	33892256
Icariside I,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4178.2	Standard non polar	33892256
Icariside I,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5963.2	Standard polar	33892256
Icariside I,2TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4397.1	Semi standard non polar	33892256
Icariside I,2TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3958.5	Standard non polar	33892256
Icariside I,2TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5788.3	Standard polar	33892256
Icariside I,2TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4399.9	Semi standard non polar	33892256
Icariside I,2TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3993.4	Standard non polar	33892256
Icariside I,2TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5830.0	Standard polar	33892256
Icariside I,2TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4381.7	Semi standard non polar	33892256
Icariside I,2TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4044.7	Standard non polar	33892256
Icariside I,2TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5892.8	Standard polar	33892256
Icariside I,2TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4425.8	Semi standard non polar	33892256
Icariside I,2TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3968.2	Standard non polar	33892256
Icariside I,2TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5819.7	Standard polar	33892256
Icariside I,2TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4349.6	Semi standard non polar	33892256
Icariside I,2TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4038.4	Standard non polar	33892256
Icariside I,2TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5918.8	Standard polar	33892256
Icariside I,2TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4378.1	Semi standard non polar	33892256
Icariside I,2TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4055.7	Standard non polar	33892256
Icariside I,2TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5912.6	Standard polar	33892256
Icariside I,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4318.9	Semi standard non polar	33892256
Icariside I,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4070.3	Standard non polar	33892256
Icariside I,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5872.4	Standard polar	33892256
Icariside I,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4283.5	Semi standard non polar	33892256
Icariside I,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4066.6	Standard non polar	33892256
Icariside I,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5899.8	Standard polar	33892256
Icariside I,2TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4319.2	Semi standard non polar	33892256
Icariside I,2TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4084.2	Standard non polar	33892256
Icariside I,2TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5892.9	Standard polar	33892256
Icariside I,2TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4320.8	Semi standard non polar	33892256
Icariside I,2TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4127.6	Standard non polar	33892256
Icariside I,2TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5956.6	Standard polar	33892256
Icariside I,2TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4411.7	Semi standard non polar	33892256
Icariside I,2TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4074.7	Standard non polar	33892256
Icariside I,2TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5894.6	Standard polar	33892256
Icariside I,2TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4380.0	Semi standard non polar	33892256
Icariside I,2TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4075.8	Standard non polar	33892256
Icariside I,2TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5918.3	Standard polar	33892256
Icariside I,2TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4421.8	Semi standard non polar	33892256
Icariside I,2TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4084.8	Standard non polar	33892256
Icariside I,2TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5912.1	Standard polar	33892256
Icariside I,2TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4371.3	Semi standard non polar	33892256
Icariside I,2TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4159.7	Standard non polar	33892256
Icariside I,2TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5982.3	Standard polar	33892256
Icariside I,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4234.7	Semi standard non polar	33892256
Icariside I,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4036.1	Standard non polar	33892256
Icariside I,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5470.0	Standard polar	33892256
Icariside I,3TMS,isomer #10	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4199.0	Semi standard non polar	33892256
Icariside I,3TMS,isomer #10	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4027.4	Standard non polar	33892256
Icariside I,3TMS,isomer #10	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5501.4	Standard polar	33892256
Icariside I,3TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4299.5	Semi standard non polar	33892256
Icariside I,3TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3909.0	Standard non polar	33892256
Icariside I,3TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5405.9	Standard polar	33892256
Icariside I,3TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4339.6	Semi standard non polar	33892256
Icariside I,3TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3964.8	Standard non polar	33892256
Icariside I,3TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5446.0	Standard polar	33892256
Icariside I,3TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4250.9	Semi standard non polar	33892256
Icariside I,3TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4003.7	Standard non polar	33892256
Icariside I,3TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5500.8	Standard polar	33892256
Icariside I,3TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4315.3	Semi standard non polar	33892256
Icariside I,3TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3917.9	Standard non polar	33892256
Icariside I,3TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5429.7	Standard polar	33892256
Icariside I,3TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4228.4	Semi standard non polar	33892256
Icariside I,3TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3991.0	Standard non polar	33892256
Icariside I,3TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5537.1	Standard polar	33892256
Icariside I,3TMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4259.2	Semi standard non polar	33892256
Icariside I,3TMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4013.6	Standard non polar	33892256
Icariside I,3TMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5518.4	Standard polar	33892256
Icariside I,3TMS,isomer #17	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	4324.6	Semi standard non polar	33892256
Icariside I,3TMS,isomer #17	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	3827.3	Standard non polar	33892256
Icariside I,3TMS,isomer #17	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	5325.5	Standard polar	33892256
Icariside I,3TMS,isomer #18	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	4238.2	Semi standard non polar	33892256
Icariside I,3TMS,isomer #18	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	3887.0	Standard non polar	33892256
Icariside I,3TMS,isomer #18	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	5430.0	Standard polar	33892256
Icariside I,3TMS,isomer #19	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	4251.5	Semi standard non polar	33892256
Icariside I,3TMS,isomer #19	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	3942.3	Standard non polar	33892256
Icariside I,3TMS,isomer #19	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	5468.5	Standard polar	33892256
Icariside I,3TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4204.4	Semi standard non polar	33892256
Icariside I,3TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4023.6	Standard non polar	33892256
Icariside I,3TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5506.7	Standard polar	33892256
Icariside I,3TMS,isomer #20	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	4256.9	Semi standard non polar	33892256
Icariside I,3TMS,isomer #20	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	3901.9	Standard non polar	33892256
Icariside I,3TMS,isomer #20	COC1=CC=C(C2=C(O)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(CC=C(C)C)=C3O2)C=C1	5455.1	Standard polar	33892256
Icariside I,3TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4242.3	Semi standard non polar	33892256
Icariside I,3TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4047.4	Standard non polar	33892256
Icariside I,3TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5486.9	Standard polar	33892256
Icariside I,3TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4192.8	Semi standard non polar	33892256
Icariside I,3TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4102.1	Standard non polar	33892256
Icariside I,3TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5546.8	Standard polar	33892256
Icariside I,3TMS,isomer #5	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4214.2	Semi standard non polar	33892256
Icariside I,3TMS,isomer #5	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	3927.7	Standard non polar	33892256
Icariside I,3TMS,isomer #5	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5399.6	Standard polar	33892256
Icariside I,3TMS,isomer #6	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4232.5	Semi standard non polar	33892256
Icariside I,3TMS,isomer #6	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	3981.5	Standard non polar	33892256
Icariside I,3TMS,isomer #6	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5437.6	Standard polar	33892256
Icariside I,3TMS,isomer #7	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4208.1	Semi standard non polar	33892256
Icariside I,3TMS,isomer #7	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4010.4	Standard non polar	33892256
Icariside I,3TMS,isomer #7	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5481.9	Standard polar	33892256
Icariside I,3TMS,isomer #8	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4229.9	Semi standard non polar	33892256
Icariside I,3TMS,isomer #8	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	3943.9	Standard non polar	33892256
Icariside I,3TMS,isomer #8	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5424.3	Standard polar	33892256
Icariside I,3TMS,isomer #9	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	4187.0	Semi standard non polar	33892256
Icariside I,3TMS,isomer #9	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	3993.1	Standard non polar	33892256
Icariside I,3TMS,isomer #9	COC1=CC=C(C2=C(O[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(CC=C(C)C)=C3O2)C=C1	5518.5	Standard polar	33892256
Icariside I,4TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4185.0	Semi standard non polar	33892256
Icariside I,4TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3869.6	Standard non polar	33892256
Icariside I,4TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5088.7	Standard polar	33892256
Icariside I,4TMS,isomer #10	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4126.0	Semi standard non polar	33892256
Icariside I,4TMS,isomer #10	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3868.0	Standard non polar	33892256
Icariside I,4TMS,isomer #10	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5139.9	Standard polar	33892256
Icariside I,4TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4302.4	Semi standard non polar	33892256
Icariside I,4TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3772.7	Standard non polar	33892256
Icariside I,4TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4999.8	Standard polar	33892256
Icariside I,4TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4192.0	Semi standard non polar	33892256
Icariside I,4TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3833.1	Standard non polar	33892256
Icariside I,4TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5131.4	Standard polar	33892256
Icariside I,4TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4227.1	Semi standard non polar	33892256
Icariside I,4TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3897.5	Standard non polar	33892256
Icariside I,4TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5168.7	Standard polar	33892256
Icariside I,4TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4198.9	Semi standard non polar	33892256
Icariside I,4TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3846.0	Standard non polar	33892256
Icariside I,4TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5151.4	Standard polar	33892256
Icariside I,4TMS,isomer #15	COC1=CC=C(C2=C(O)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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4203.7	Semi standard non polar	33892256
Icariside I,4TMS,isomer #15	COC1=CC=C(C2=C(O)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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3758.0	Standard non polar	33892256
Icariside I,4TMS,isomer #15	COC1=CC=C(C2=C(O)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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5053.7	Standard polar	33892256
Icariside I,4TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4226.5	Semi standard non polar	33892256
Icariside I,4TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3934.1	Standard non polar	33892256
Icariside I,4TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5129.5	Standard polar	33892256
Icariside I,4TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4131.0	Semi standard non polar	33892256
Icariside I,4TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	3964.9	Standard non polar	33892256
Icariside I,4TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5176.9	Standard polar	33892256
Icariside I,4TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4194.1	Semi standard non polar	33892256
Icariside I,4TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3883.1	Standard non polar	33892256
Icariside I,4TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5109.8	Standard polar	33892256
Icariside I,4TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4127.2	Semi standard non polar	33892256
Icariside I,4TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3946.9	Standard non polar	33892256
Icariside I,4TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5216.6	Standard polar	33892256
Icariside I,4TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4139.3	Semi standard non polar	33892256
Icariside I,4TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3977.1	Standard non polar	33892256
Icariside I,4TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5190.8	Standard polar	33892256
Icariside I,4TMS,isomer #7	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4195.4	Semi standard non polar	33892256
Icariside I,4TMS,isomer #7	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3798.2	Standard non polar	33892256
Icariside I,4TMS,isomer #7	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5009.0	Standard polar	33892256
Icariside I,4TMS,isomer #8	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4118.4	Semi standard non polar	33892256
Icariside I,4TMS,isomer #8	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3852.3	Standard non polar	33892256
Icariside I,4TMS,isomer #8	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5117.7	Standard polar	33892256
Icariside I,4TMS,isomer #9	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4138.6	Semi standard non polar	33892256
Icariside I,4TMS,isomer #9	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3912.6	Standard non polar	33892256
Icariside I,4TMS,isomer #9	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5158.6	Standard polar	33892256
Icariside I,5TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4197.0	Semi standard non polar	33892256
Icariside I,5TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3769.0	Standard non polar	33892256
Icariside I,5TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4711.5	Standard polar	33892256
Icariside I,5TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4114.7	Semi standard non polar	33892256
Icariside I,5TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	3810.5	Standard non polar	33892256
Icariside I,5TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4835.9	Standard polar	33892256
Icariside I,5TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4136.8	Semi standard non polar	33892256
Icariside I,5TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3874.4	Standard non polar	33892256
Icariside I,5TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4871.3	Standard polar	33892256
Icariside I,5TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4117.3	Semi standard non polar	33892256
Icariside I,5TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3822.9	Standard non polar	33892256
Icariside I,5TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4855.2	Standard polar	33892256
Icariside I,5TMS,isomer #5	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4105.8	Semi standard non polar	33892256
Icariside I,5TMS,isomer #5	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3754.1	Standard non polar	33892256
Icariside I,5TMS,isomer #5	COC1=CC=C(C2=C(O[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[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4767.6	Standard polar	33892256
Icariside I,5TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4199.4	Semi standard non polar	33892256
Icariside I,5TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	3736.1	Standard non polar	33892256
Icariside I,5TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4758.1	Standard polar	33892256
Icariside I,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4741.0	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4397.5	Standard non polar	33892256
Icariside I,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6413.4	Standard polar	33892256
Icariside I,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4796.5	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4418.5	Standard non polar	33892256
Icariside I,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6456.5	Standard polar	33892256
Icariside I,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4794.3	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4309.9	Standard non polar	33892256
Icariside I,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6344.0	Standard polar	33892256
Icariside I,1TBDMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4778.8	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4311.1	Standard non polar	33892256
Icariside I,1TBDMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	6356.8	Standard polar	33892256
Icariside I,1TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4796.1	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4322.9	Standard non polar	33892256
Icariside I,1TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	6363.9	Standard polar	33892256
Icariside I,1TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4792.1	Semi standard non polar	33892256
Icariside I,1TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4377.7	Standard non polar	33892256
Icariside I,1TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	6425.9	Standard polar	33892256
Icariside I,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4812.3	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4542.9	Standard non polar	33892256
Icariside I,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5921.2	Standard polar	33892256
Icariside I,2TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4850.6	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4341.6	Standard non polar	33892256
Icariside I,2TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5791.4	Standard polar	33892256
Icariside I,2TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4869.9	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4387.1	Standard non polar	33892256
Icariside I,2TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5825.3	Standard polar	33892256
Icariside I,2TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4877.7	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4417.6	Standard non polar	33892256
Icariside I,2TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5871.0	Standard polar	33892256
Icariside I,2TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4876.5	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4357.5	Standard non polar	33892256
Icariside I,2TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5815.1	Standard polar	33892256
Icariside I,2TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4844.9	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4405.6	Standard non polar	33892256
Icariside I,2TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5890.8	Standard polar	33892256
Icariside I,2TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4868.2	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4439.1	Standard non polar	33892256
Icariside I,2TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5889.2	Standard polar	33892256
Icariside I,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4816.3	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4445.0	Standard non polar	33892256
Icariside I,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5846.4	Standard polar	33892256
Icariside I,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4787.4	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4432.9	Standard non polar	33892256
Icariside I,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5866.7	Standard polar	33892256
Icariside I,2TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4814.7	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4468.7	Standard non polar	33892256
Icariside I,2TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5864.3	Standard polar	33892256
Icariside I,2TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4845.1	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4498.6	Standard non polar	33892256
Icariside I,2TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5913.7	Standard polar	33892256
Icariside I,2TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4876.5	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4438.8	Standard non polar	33892256
Icariside I,2TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5875.9	Standard polar	33892256
Icariside I,2TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4862.0	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4434.4	Standard non polar	33892256
Icariside I,2TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5894.1	Standard polar	33892256
Icariside I,2TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4892.6	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4458.9	Standard non polar	33892256
Icariside I,2TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5890.6	Standard polar	33892256
Icariside I,2TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4874.1	Semi standard non polar	33892256
Icariside I,2TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4515.2	Standard non polar	33892256
Icariside I,2TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5945.2	Standard polar	33892256
Icariside I,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4894.1	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4539.0	Standard non polar	33892256
Icariside I,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5533.2	Standard polar	33892256
Icariside I,3TBDMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4900.3	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4548.9	Standard non polar	33892256
Icariside I,3TBDMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5552.9	Standard polar	33892256
Icariside I,3TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4977.5	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4417.4	Standard non polar	33892256
Icariside I,3TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5485.5	Standard polar	33892256
Icariside I,3TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5000.6	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4487.1	Standard non polar	33892256
Icariside I,3TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5516.7	Standard polar	33892256
Icariside I,3TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4970.5	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4511.8	Standard non polar	33892256
Icariside I,3TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5564.9	Standard polar	33892256
Icariside I,3TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4985.1	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4431.3	Standard non polar	33892256
Icariside I,3TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5501.5	Standard polar	33892256
Icariside I,3TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4968.0	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4490.1	Standard non polar	33892256
Icariside I,3TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5586.1	Standard polar	33892256
Icariside I,3TBDMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4973.4	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4540.0	Standard non polar	33892256
Icariside I,3TBDMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5575.4	Standard polar	33892256
Icariside I,3TBDMS,isomer #17	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4966.7	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #17	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4351.5	Standard non polar	33892256
Icariside I,3TBDMS,isomer #17	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5418.7	Standard polar	33892256
Icariside I,3TBDMS,isomer #18	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4952.4	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #18	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4395.4	Standard non polar	33892256
Icariside I,3TBDMS,isomer #18	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5501.0	Standard polar	33892256
Icariside I,3TBDMS,isomer #19	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4963.8	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #19	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4466.5	Standard non polar	33892256
Icariside I,3TBDMS,isomer #19	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5533.8	Standard polar	33892256
Icariside I,3TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4881.8	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4514.5	Standard non polar	33892256
Icariside I,3TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5554.7	Standard polar	33892256
Icariside I,3TBDMS,isomer #20	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4966.3	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #20	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4416.7	Standard non polar	33892256
Icariside I,3TBDMS,isomer #20	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5519.6	Standard polar	33892256
Icariside I,3TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4904.0	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4567.6	Standard non polar	33892256
Icariside I,3TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5543.4	Standard polar	33892256
Icariside I,3TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4896.7	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4604.5	Standard non polar	33892256
Icariside I,3TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5592.6	Standard polar	33892256
Icariside I,3TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4865.3	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4422.1	Standard non polar	33892256
Icariside I,3TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5470.5	Standard polar	33892256
Icariside I,3TBDMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4884.0	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4494.5	Standard non polar	33892256
Icariside I,3TBDMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5502.5	Standard polar	33892256
Icariside I,3TBDMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4922.6	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	4512.7	Standard non polar	33892256
Icariside I,3TBDMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(CC=C(C)C)=C3O2)C=C1	5539.5	Standard polar	33892256
Icariside I,3TBDMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4890.7	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	4444.0	Standard non polar	33892256
Icariside I,3TBDMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C=C1	5488.2	Standard polar	33892256
Icariside I,3TBDMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4912.4	Semi standard non polar	33892256
Icariside I,3TBDMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	4481.7	Standard non polar	33892256
Icariside I,3TBDMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(CC=C(C)C)=C3O2)C=C1	5561.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3720109000-ef9d27c3646fc0e15867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9300540000-7075dbd96ef939adbd07	2017-11-06	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 - Icariside I 10V, Positive-QTOF	splash10-02u0-0109160000-f2260085c33ae31bf82a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 20V, Positive-QTOF	splash10-014i-3109000000-3bce5c7c54bdf7f9781b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 40V, Positive-QTOF	splash10-0rk9-5629000000-638bf11a8b45eb53f356	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 10V, Negative-QTOF	splash10-00or-0206290000-a63a1c585824fcee1f4c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 20V, Negative-QTOF	splash10-014i-1209120000-54c9adf4462c4ba0001b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 40V, Negative-QTOF	splash10-0gbc-2329000000-6fbec9fb3e21bc395dd9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 10V, Positive-QTOF	splash10-0159-0009040000-417d3ebf533e1c543883	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 20V, Positive-QTOF	splash10-014i-0009010000-b0ad18ead5f9297d7b5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 40V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 10V, Negative-QTOF	splash10-004i-0000090000-5333aec3e0ad87610141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 20V, Negative-QTOF	splash10-00or-0005090000-882f505e2b7096131d08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icariside I 40V, Negative-QTOF	splash10-014i-0009010000-5b7903f7152a305c480e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB093072

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14187155

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Icariside I (HMDB0253343)

MOL for HMDB0253343 (Icariside I)

3D MOL for HMDB0253343 (Icariside I)

3D SDF for HMDB0253343 (Icariside I)

3D-SDF for HMDB0253343 (Icariside I)

PDB for HMDB0253343 (Icariside I)

3D PDB for HMDB0253343 (Icariside I)

SMILES for HMDB0253343 (Icariside I)

INCHI for HMDB0253343 (Icariside I)

Structure for HMDB0253343 (Icariside I)

3D Structure for HMDB0253343 (Icariside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra