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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:39:50 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037417

Secondary Accession Numbers

HMDB37417

Metabolite Identification

Common Name

Isowertin 2''-rhamnoside

Description

Isowertin 2''-rhamnoside belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Isowertin 2''-rhamnoside has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, green vegetables, and oats (Avena sativa). This could make isowertin 2''-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isowertin 2''-rhamnoside.

Structure

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


  Mrv0541 05061309472D          

 42 46  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
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 14  8  2  0  0  0  0
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 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
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 18 13  1  0  0  0  0
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 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0037417
     RDKit          3D
Isowertin 2''-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    3.7793   -4.5472    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -3.5888    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.2935   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.9374   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.6485   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -0.1858   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.2726   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5746   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.9333   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.4928   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.0809   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.0861   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3088   -0.1109   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6652   -1.9518   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -3.1977   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -3.1930   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -4.6133   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7945   -0.7553   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END


  Mrv0541 05061309472D          

 42 46  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.7158   -2.4750    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 21 17  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 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29  9  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  2  0  0  0  0
 32 14  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38  2  1  0  0  0  0
 38 16  1  0  0  0  0
 39 10  1  0  0  0  0
 39 28  1  0  0  0  0
 40 15  1  0  0  0  0
 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037417

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3

> <INCHI_KEY>
HFUYHHROXLKXRR-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.81102089221186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.628663394333332

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.93008734463082

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.300569850720699

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791928494871067

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
141.38409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037417
     RDKit          3D
Isowertin 2''-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    3.7793   -4.5472    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -3.5888    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.2935   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.9374   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.6485   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -0.1858   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.2726   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5746   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.9333   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.4928   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.0809   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.0861   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.7834   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    3.7417   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    5.0734   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    6.0200   -1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    5.4153   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    4.4272   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.8277   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.1109   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.3906   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.9518   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -3.1977   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -3.1930   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -4.6133   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -5.3542   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -2.4450   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -2.3859   -3.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.0460   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.5967   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.1806   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.0022    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.0890    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.2086    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.6123    3.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    1.8484    4.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.9524    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    0.2286    4.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.6846    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -0.6716    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.0968    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    2.3601    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -4.5536   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -4.2654    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -5.5838    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -2.6558   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.7553   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    3.5080   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.7562   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.4738   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    6.3671   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    6.4598   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    4.7602   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.3073    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -2.6758   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -4.6181   -3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -5.1485   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -5.3188   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -2.9870   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -1.7786   -4.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -0.3527   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.2663   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.8674    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.9212    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -0.2008    4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.6006    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    2.1792    3.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    2.6387    4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.0563    3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    0.6461    5.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2879    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.1828    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    1.1541    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    3.0821    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 21  3  1  0
 31 22  1  0
 41 33  1  0
 20  7  1  0
 18 12  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   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   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   38                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   29                                                       
CONECT   10    1   20   39                                                  
CONECT   11    3    4   15                                                  
CONECT   12    5    6   30                                                  
CONECT   13    7   18   31                                                  
CONECT   14    8   18   32                                                  
CONECT   15    7   11   40                                                  
CONECT   16    8   19   38                                                  
CONECT   17    9   21   41                                                  
CONECT   18   13   14   25                                                  
CONECT   19   16   25   26                                                  
CONECT   20   10   22   33                                                  
CONECT   21   17   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   22   28   37                                                  
CONECT   25   18   19   40                                                  
CONECT   26   19   27   41                                                  
CONECT   27   23   26   42                                                  
CONECT   28   24   39   42                                                  
CONECT   29    9                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    2   16                                                       
CONECT   39   10   28                                                       
CONECT   40   15   25                                                       
CONECT   41   17   26                                                       
CONECT   42   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037417
HETATM    1  C1  UNL     1       3.779  -4.547   0.247  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.757  -3.589   0.101  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.083  -2.294  -0.206  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.367  -1.937  -0.369  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.669  -0.649  -0.672  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.968  -0.186  -0.859  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.657   0.273  -0.809  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.937   1.575  -1.113  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.142   1.933  -1.270  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.924   2.493  -1.248  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.588   2.081  -1.071  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.526   3.086  -1.226  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.810   2.783  -1.308  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.824   3.742  -1.404  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.493   5.073  -1.420  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.502   6.020  -1.516  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.167   5.415  -1.340  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.826   4.427  -1.245  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.425   0.828  -0.786  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.309  -0.111  -0.636  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.985  -1.391  -0.332  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.665  -1.952  -0.088  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.652  -3.198  -0.717  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.200  -3.193  -2.003  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.092  -4.613  -2.510  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.795  -5.354  -1.724  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.088  -2.445  -2.194  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.496  -2.386  -3.517  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.027  -1.046  -1.615  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.378  -0.597  -1.666  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.569  -1.181  -0.196  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.588  -0.002   0.498  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.511   0.089   1.536  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.948   0.209   2.750  1.00  0.00           O  
HETATM   35  C24 UNL     1      -1.680   0.612   3.791  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.958   1.848   4.381  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.109   0.952   3.647  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.879   0.229   4.565  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.710   0.685   2.281  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.934  -0.672   2.076  1.00  0.00           O  
HETATM   41  C28 UNL     1      -2.579   1.097   1.313  1.00  0.00           C  
HETATM   42  O14 UNL     1      -2.187   2.360   1.777  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.517  -4.554  -0.584  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.340  -4.265   1.169  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.376  -5.584   0.299  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.158  -2.656  -0.260  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.795  -0.755  -0.787  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.129   3.508  -1.495  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.118   1.756  -1.318  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.858   3.474  -1.468  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.837   6.367  -2.423  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.095   6.460  -1.352  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.841   4.760  -1.174  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.652  -2.307   1.040  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.962  -2.676  -2.620  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.242  -4.618  -3.591  1.00  0.00           H  
HETATM   57  H15 UNL     1       1.053  -5.149  -2.494  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.669  -5.319  -2.161  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.872  -2.987  -1.627  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.967  -1.779  -4.065  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.475  -0.353  -2.242  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.562  -0.266  -2.584  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.377  -1.867   0.265  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.029  -0.921   1.516  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.614  -0.201   4.607  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.489   1.601   5.360  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.195   2.179   3.652  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.700   2.639   4.465  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.250   2.056   3.809  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.833   0.646   5.470  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.604   1.288   2.172  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.905  -1.183   2.926  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.988   1.154   0.291  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.661   3.082   1.302  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   46
CONECT    5    6    7    7
CONECT    6   47
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11   11   48
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   18   52
CONECT   18   53
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   31   54
CONECT   23   24
CONECT   24   25   27   55
CONECT   25   26   56   57
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   63
CONECT   32   33
CONECT   33   34   41   64
CONECT   34   35
CONECT   35   36   37   65
CONECT   36   66   67   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
END

HMDB0037417
     RDKit          3D
Isowertin 2''-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    3.7793   -4.5472    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -3.5888    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.2935   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.9374   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.6485   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -0.1858   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.2726   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5746   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.9333   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.4928   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.0809   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.0861   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.7834   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    3.7417   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    5.0734   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    6.0200   -1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    5.4153   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    4.4272   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.8277   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.1109   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.3906   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.9518   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -3.1977   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -3.1930   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -4.6133   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -5.3542   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -2.4450   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -2.3859   -3.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.0460   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.5967   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.1806   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.0022    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.0890    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.2086    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.6123    3.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    1.8484    4.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.9524    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    0.2286    4.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.6846    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -0.6716    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.0968    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    2.3601    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -4.5536   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -4.2654    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -5.5838    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -2.6558   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.7553   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    3.5080   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.7562   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.4738   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    6.3671   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    6.4598   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    4.7602   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.3073    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -2.6758   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -4.6181   -3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -5.1485   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -5.3188   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -2.9870   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -1.7786   -4.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -0.3527   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.2663   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.8674    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.9212    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -0.2008    4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.6006    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    2.1792    3.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    2.6387    4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.0563    3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    0.6461    5.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2879    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.1828    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    1.1541    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    3.0821    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 21  3  1  0
 31 22  1  0
 41 33  1  0
 20  7  1  0
 18 12  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2''-O-Rhamnosylisoswertisin	HMDB
7-O-Methylvitexin 2''-O-beta-L-rhamnoside	HMDB
Isoswertisin 2''-O-rhamnoside	HMDB
Isoswertisin 2''-rhamnoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

CAS Registry Number

64821-00-7

SMILES

COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3

InChI Key

HFUYHHROXLKXRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037417)
Cytoplasm (HMDB: HMDB0037417)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037417)

Source

Exogenous

Food

Food (HMDB: HMDB0037417)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037417)
Poaceae (HMDB: HMDB0037417)

Not Available

Nutrient (HMDB: HMDB0037417)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.85 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.63	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.38 m³·mol⁻¹	ChemAxon
Polarizability	57.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.621	30932474
DeepCCS	[M-H]-	224.779	30932474
DeepCCS	[M-2H]-	258.019	30932474
DeepCCS	[M+Na]+	232.575	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	233.8	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	234.6	32859911
AllCCS	[M+Na-2H]-	237.1	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isowertin 2''-rhamnoside	COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	5581.1	Standard polar	33892256
Isowertin 2''-rhamnoside	COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	4843.6	Standard non polar	33892256
Isowertin 2''-rhamnoside	COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	5585.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isowertin 2''-rhamnoside,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5367.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5383.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5393.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5402.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5389.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5392.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5381.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5415.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5271.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5305.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5291.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5262.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5272.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5271.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5288.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5298.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5268.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5285.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5292.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5287.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5307.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5302.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5291.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5254.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5264.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5287.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5276.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5290.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5299.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5278.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5268.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5285.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5251.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5263.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5263.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5288.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5128.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #10	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5090.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #11	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5129.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #12	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5113.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #13	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5115.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #14	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5063.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #15	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5087.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5087.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5039.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5063.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #19	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5087.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5096.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5093.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5083.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5129.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5113.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5114.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5049.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5084.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5168.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5161.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5105.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5075.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5143.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5146.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5102.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5125.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5097.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5109.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5103.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #37	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5125.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #38	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5106.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #39	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5048.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5111.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #40	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5083.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #41	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5155.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #42	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5105.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #43	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5137.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #44	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5095.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #45	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5111.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5101.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #47	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5174.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #48	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5104.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #49	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5109.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5048.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #50	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5154.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5168.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5124.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #53	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5102.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #54	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5098.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #55	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5153.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #56	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5144.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5081.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5137.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #8	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5107.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,3TMS,isomer #9	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5148.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	4966.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4934.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4849.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4891.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4913.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4918.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4883.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4986.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4986.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4905.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #19	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4950.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4950.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4971.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4896.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4935.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #23	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4960.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #24	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4970.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #25	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4938.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #26	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4970.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4904.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #28	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4933.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #29	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4918.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4994.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #30	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4923.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #31	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4891.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #32	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4905.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #33	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4910.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #34	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4878.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #35	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4923.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #36	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4978.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #37	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4972.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #38	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4888.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #39	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4930.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4894.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #40	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4959.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #41	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4886.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #42	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4919.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #43	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4903.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #44	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4908.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #45	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4883.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #46	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4997.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #47	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4924.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #48	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4966.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #49	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4944.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4949.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #50	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4952.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4929.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #52	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4935.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #53	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4945.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4917.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4923.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #56	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4971.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #57	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4893.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #58	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4935.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #59	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4905.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4953.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #60	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4915.4	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #61	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4888.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #62	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4951.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #63	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4961.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4936.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4931.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #66	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4968.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #67	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4981.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #68	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4934.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4985.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4954.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #70	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4955.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4864.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4905.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5564.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5609.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5615.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5632.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5614.7	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5614.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5578.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5596.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5634.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5660.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5667.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5625.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5623.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #14	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5639.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5672.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5666.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5625.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5624.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #19	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5677.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5670.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5705.3	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5674.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5664.1	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #23	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5639.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5664.5	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5643.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #26	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5635.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5663.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #28	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5686.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5647.0	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5635.2	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5659.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5618.9	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5618.6	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5639.8	Semi standard non polar	33892256
Isowertin 2''-rhamnoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5674.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gi-6323390000-f054128eec4450907b75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (1 TMS) - 70eV, Positive	splash10-0002-8941878000-cf14a4e96ba9590daffb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS ("Isowertin 2''-rhamnoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isowertin 2''-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 10V, Positive-QTOF	splash10-004m-0100970000-124bb0dfcfcafd33e7c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 20V, Positive-QTOF	splash10-004j-0100900000-9f60ac0c3be5cc021e84	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 40V, Positive-QTOF	splash10-03fr-2239500000-5a0990be996cdf0dbefc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 10V, Negative-QTOF	splash10-0006-2110590000-c47f6a4f69cf2b22435f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 20V, Negative-QTOF	splash10-0092-4512930000-3c2a399514d3019e0521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 40V, Negative-QTOF	splash10-03dj-7917600000-f188da262933a60c3322	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 10V, Negative-QTOF	splash10-0006-0000090000-7a8531659d719ef61392	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 20V, Negative-QTOF	splash10-002g-0000090000-4ca1aa0d9f040b628d4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 10V, Positive-QTOF	splash10-0006-0000090000-6f7833ca44a45ce3ee8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 20V, Positive-QTOF	splash10-0006-0000090000-4a4852db8bf6ed0d3aa0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isowertin 2''-rhamnoside 40V, Positive-QTOF	splash10-0ufu-0230090000-64d1cbee93c585635d7b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14427340

PDB ID

Not Available

ChEBI ID

176169

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isowertin 2''-rhamnoside (HMDB0037417)

MOL for HMDB0037417 (Isowertin 2''-rhamnoside)

3D MOL for HMDB0037417 (Isowertin 2''-rhamnoside)

3D SDF for HMDB0037417 (Isowertin 2''-rhamnoside)

3D-SDF for HMDB0037417 (Isowertin 2''-rhamnoside)

PDB for HMDB0037417 (Isowertin 2''-rhamnoside)

3D PDB for HMDB0037417 (Isowertin 2''-rhamnoside)

SMILES for HMDB0037417 (Isowertin 2''-rhamnoside)

INCHI for HMDB0037417 (Isowertin 2''-rhamnoside)

Structure for HMDB0037417 (Isowertin 2''-rhamnoside)

3D Structure for HMDB0037417 (Isowertin 2''-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra