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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:27:07 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039909

Secondary Accession Numbers

HMDB39909

Metabolite Identification

Common Name

Isotectorigenin 4'-glucoside 7-rhamnoside

Description

Isotectorigenin 4'-glucoside 7-rhamnoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isotectorigenin 4'-glucoside 7-rhamnoside has been detected, but not quantified in, herbs and spices. This could make isotectorigenin 4'-glucoside 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isotectorigenin 4'-glucoside 7-rhamnoside.

Structure

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


  Mrv0541 05061311292D          

 43 47  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
   -2.1434    2.0625    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
    6.4302    6.1875    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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    5.7158    4.9500    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
    2.1434    1.2375    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
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 17 14  1  0  0  0  0
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 29  8  1  0  0  0  0
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 41 28  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
M  END

HMDB0039909
     RDKit          3D
Isotectorigenin 4'-glucoside 7-rhamnoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.5164    3.8107    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    2.9324   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6924   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.6064   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.8098   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.1281   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391   -0.0629   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.0211   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -2.3856   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -0.8776   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394   -2.0313   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.6843    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -1.8875    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    0.3444    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.5178    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6373    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6720    0.2464    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.1482    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.9787    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2314    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.1310    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.0019    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.8629    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.8064    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    0.6889    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.2766    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    0.2893   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7706   -0.9861    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -2.3054    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -0.6006    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2758    0.7389    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6924   -1.0544    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -0.8971    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.0655   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.1011   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.4441   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    2.5547   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.5259   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    4.4845    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    4.4606   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    3.2152    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1188   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8004   -2.2649   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -2.7761   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255   -0.0357   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5030   -1.5213    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.9152    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.8189    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.5498    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.0292   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243   -1.6957   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9843    0.5684   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9975   -1.1608   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    0.9667   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6316   -0.3207    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5109    1.2959    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088   -2.1444    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END


  Mrv0541 05061311292D          

 43 47  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  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 15  2  0  0  0  0
 26 17  2  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  8  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  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 25  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 41 12  1  0  0  0  0
 41 28  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039909

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3

> <INCHI_KEY>
SVRABECZTWRKCD-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.916458851729956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.5700250960000004

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.906114697126643

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.000260334171067

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999

> <JCHEM_REFRACTIVITY>
140.89119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039909
     RDKit          3D
Isotectorigenin 4'-glucoside 7-rhamnoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.5164    3.8107    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    2.9324   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6924   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.6064   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.8098   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.1281   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391   -0.0629   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.0211   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -2.3856   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -0.8776   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394   -2.0313   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.6843    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -1.8875    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    0.3444    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.5178    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6373    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.8276    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.0729    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.2464    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.1482    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.9787    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2314    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.1310    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.0019    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.8629    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.8064    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    0.6889    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.2766    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    0.2893   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7325   -0.7985   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851   -0.3260   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177   -0.0230   -3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7706   -0.9861    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -2.3054    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -0.6006    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2758    0.7389    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6924   -1.0544    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -0.8971    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.0655   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.1011   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.4441   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    2.5547   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.5259   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    4.4845    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    4.4606   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    3.2152    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1188   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9653   -0.8667   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498   -3.1085   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -2.2649   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -2.7761   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255   -0.0357   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123   -2.8441   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6450   -0.2796    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -1.7764    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.4966    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    2.0945   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.5213    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.9152    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.8189    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.5498    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.0292   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243   -1.6957   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9843    0.5684   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9975   -1.1608   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    0.9667   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6316   -0.3207    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9790   -2.6958    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255   -1.1743    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    1.2959    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088   -2.1444    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -1.6213    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.8861   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.5975   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    3.3248   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 22 41  2  0
 41 42  1  0
 42 43  1  0
 43  3  1  0
 14  6  1  0
 43 19  2  0
 40 23  1  0
 37 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   9.240   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337   9.240   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   14   15                                                       
CONECT    8   16   29                                                       
CONECT    9   13   39                                                       
CONECT   10    1   18   40                                                  
CONECT   11    3    4   13                                                  
CONECT   12    5    6   41                                                  
CONECT   13    9   11   19                                                  
CONECT   14    7   17   30                                                  
CONECT   15    7   25   42                                                  
CONECT   16    8   20   43                                                  
CONECT   17   14   19   26                                                  
CONECT   18   10   21   31                                                  
CONECT   19   13   17   32                                                  
CONECT   20   16   22   33                                                  
CONECT   21   18   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   22   28   37                                                  
CONECT   25   15   26   38                                                  
CONECT   26   17   25   39                                                  
CONECT   27   23   40   42                                                  
CONECT   28   24   41   43                                                  
CONECT   29    8                                                            
CONECT   30   14                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    2   25                                                       
CONECT   39    9   26                                                       
CONECT   40   10   27                                                       
CONECT   41   12   28                                                       
CONECT   42   15   27                                                       
CONECT   43   16   28                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0039909
HETATM    1  C1  UNL     1       4.516   3.811   0.401  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.068   2.932  -0.623  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.510   1.692  -0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.398   0.606  -0.253  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.745   0.810  -0.457  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.764  -0.128  -0.418  1.00  0.00           C  
HETATM    7  O3  UNL     1       7.439  -0.063  -1.644  1.00  0.00           O  
HETATM    8  C5  UNL     1       8.448  -1.021  -1.718  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.810  -2.386  -1.746  1.00  0.00           C  
HETATM   10  C7  UNL     1       9.460  -0.878  -0.621  1.00  0.00           C  
HETATM   11  O4  UNL     1      10.239  -2.031  -0.575  1.00  0.00           O  
HETATM   12  C8  UNL     1       8.854  -0.684   0.737  1.00  0.00           C  
HETATM   13  O5  UNL     1       8.419  -1.888   1.275  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.764   0.344   0.636  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.335   1.518   0.144  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.860  -0.637   0.034  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.517  -0.828   0.234  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.027  -2.073   0.516  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.672   0.246   0.150  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.307   0.148   0.337  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.187  -0.979   0.598  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.545   1.231   0.252  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.980   1.131   0.448  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.729   2.002   1.207  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.091   1.863   1.362  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.759   0.806   0.736  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.106   0.689   0.904  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.950  -0.277   0.375  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.930   0.289  -0.473  1.00  0.00           O  
HETATM   30  C20 UNL     1      -8.733  -0.798  -0.888  1.00  0.00           C  
HETATM   31  C21 UNL     1      -9.385  -0.326  -2.194  1.00  0.00           C  
HETATM   32  O11 UNL     1      -8.418  -0.023  -3.139  1.00  0.00           O  
HETATM   33  C22 UNL     1      -9.771  -0.986   0.182  1.00  0.00           C  
HETATM   34  O12 UNL     1     -10.185  -2.305   0.294  1.00  0.00           O  
HETATM   35  C23 UNL     1      -9.128  -0.601   1.515  1.00  0.00           C  
HETATM   36  O13 UNL     1      -9.276   0.739   1.785  1.00  0.00           O  
HETATM   37  C24 UNL     1      -7.692  -1.054   1.451  1.00  0.00           C  
HETATM   38  O14 UNL     1      -7.033  -0.897   2.669  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.038  -0.065  -0.018  1.00  0.00           C  
HETATM   40  C26 UNL     1      -2.657   0.101  -0.157  1.00  0.00           C  
HETATM   41  C27 UNL     1       0.049   2.444  -0.036  1.00  0.00           C  
HETATM   42  O15 UNL     1       1.342   2.555  -0.217  1.00  0.00           O  
HETATM   43  C28 UNL     1       2.164   1.526  -0.138  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.717   4.485   0.751  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.308   4.461  -0.051  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.933   3.215   1.241  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.388  -1.119  -0.196  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.965  -0.867  -2.687  1.00  0.00           H  
HETATM   49  H6  UNL     1       8.350  -3.109  -2.389  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.800  -2.265  -2.224  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.604  -2.776  -0.729  1.00  0.00           H  
HETATM   52  H9  UNL     1      10.126  -0.036  -0.862  1.00  0.00           H  
HETATM   53  H10 UNL     1       9.712  -2.844  -0.443  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.645  -0.280   1.414  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.132  -1.776   2.199  1.00  0.00           H  
HETATM   56  H13 UNL     1       7.257   0.497   1.606  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.664   2.095  -0.320  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.503  -1.521   0.110  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.544  -2.915   0.600  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.194   2.819   1.688  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.685   2.550   1.961  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.445  -1.029  -0.254  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.124  -1.696  -1.055  1.00  0.00           H  
HETATM   64  H21 UNL     1      -9.984   0.568  -1.989  1.00  0.00           H  
HETATM   65  H22 UNL     1      -9.998  -1.161  -2.582  1.00  0.00           H  
HETATM   66  H23 UNL     1      -8.295   0.967  -3.170  1.00  0.00           H  
HETATM   67  H24 UNL     1     -10.632  -0.321   0.000  1.00  0.00           H  
HETATM   68  H25 UNL     1      -9.979  -2.696   1.177  1.00  0.00           H  
HETATM   69  H26 UNL     1      -9.626  -1.174   2.318  1.00  0.00           H  
HETATM   70  H27 UNL     1      -8.511   1.296   1.558  1.00  0.00           H  
HETATM   71  H28 UNL     1      -7.709  -2.144   1.243  1.00  0.00           H  
HETATM   72  H29 UNL     1      -6.380  -1.621   2.846  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.514  -0.886  -0.512  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.094  -0.597  -0.759  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.594   3.325  -0.112  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   16
CONECT    5    6
CONECT    6    7   14   47
CONECT    7    8
CONECT    8    9   10   48
CONECT    9   49   50   51
CONECT   10   11   12   52
CONECT   11   53
CONECT   12   13   14   54
CONECT   13   55
CONECT   14   15   56
CONECT   15   57
CONECT   16   17   17   58
CONECT   17   18   19
CONECT   18   59
CONECT   19   20   43   43
CONECT   20   21   21   22
CONECT   22   23   41   41
CONECT   23   24   24   40
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   39
CONECT   27   28
CONECT   28   29   37   62
CONECT   29   30
CONECT   30   31   33   63
CONECT   31   32   64   65
CONECT   32   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   71
CONECT   38   72
CONECT   39   40   40   73
CONECT   40   74
CONECT   41   42   75
CONECT   42   43
END

HMDB0039909
     RDKit          3D
Isotectorigenin 4'-glucoside 7-rhamnoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.5164    3.8107    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    2.9324   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6924   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.6064   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.8098   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.1281   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391   -0.0629   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.0211   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -2.3856   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -0.8776   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394   -2.0313   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.6843    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -1.8875    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    0.3444    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.5178    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6373    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.8276    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.0729    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.2464    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.1482    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.9787    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2314    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.1310    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.0019    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.8629    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.8064    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    0.6889    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.2766    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    0.2893   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7325   -0.7985   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851   -0.3260   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177   -0.0230   -3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7706   -0.9861    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -2.3054    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -0.6006    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2758    0.7389    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6924   -1.0544    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -0.8971    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.0655   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.1011   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.4441   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    2.5547   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.5259   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    4.4845    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    4.4606   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    3.2152    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1188   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9653   -0.8667   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498   -3.1085   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -2.2649   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -2.7761   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255   -0.0357   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123   -2.8441   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6450   -0.2796    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -1.7764    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.4966    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    2.0945   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.5213    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.9152    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.8189    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.5498    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.0292   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243   -1.6957   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9843    0.5684   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9975   -1.1608   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    0.9667   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6316   -0.3207    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9790   -2.6958    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255   -1.1743    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    1.2959    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088   -2.1444    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -1.6213    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.8861   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.5975   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    3.3248   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 22 41  2  0
 41 42  1  0
 42 43  1  0
 43  3  1  0
 14  6  1  0
 43 19  2  0
 40 23  1  0
 37 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

IUPAC Name

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

Traditional Name

5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3

InChI Key

SVRABECZTWRKCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	1.27 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.89 m³·mol⁻¹	ChemAxon
Polarizability	59.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.975	31661259
DarkChem	[M-H]-	230.053	31661259
DeepCCS	[M+H]+	222.995	30932474
DeepCCS	[M-H]-	220.689	30932474
DeepCCS	[M-2H]-	253.929	30932474
DeepCCS	[M+Na]+	228.741	30932474
AllCCS	[M+H]+	233.1	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	229.0	32859911
AllCCS	[M+HCOO]-	231.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isotectorigenin 4'-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	5190.0	Standard polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	5005.2	Standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	5528.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5310.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #2	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5286.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #3	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5294.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #4	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5311.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #5	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5301.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #6	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5294.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #7	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5299.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5304.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5180.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #10	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5152.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #11	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5148.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #12	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5130.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #13	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5164.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #14	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5178.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #15	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5181.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #16	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5182.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #17	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5167.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #18	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5201.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #19	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5170.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5192.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #20	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5175.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #21	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5149.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #22	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5181.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #23	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5201.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #24	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5178.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #25	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5213.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #26	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5188.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #27	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5195.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #28	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5211.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5190.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5185.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5182.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5164.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5199.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5199.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5144.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5081.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #10	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5028.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #11	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5073.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #12	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5028.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #13	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5040.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #14	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4992.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #15	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5049.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #16	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5076.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #17	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5038.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #18	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5101.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #19	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5048.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5016.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #20	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5064.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #21	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5088.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #22	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5044.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #23	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5059.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #24	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5071.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #25	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5041.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #26	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5087.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #27	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	4978.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #28	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4982.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #29	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4935.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5025.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #30	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4991.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #31	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5035.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #32	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4993.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #33	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5056.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #34	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5011.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #35	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5031.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #36	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5052.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #37	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5025.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #38	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5036.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #39	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4991.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5033.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #40	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5050.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #41	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5079.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #42	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5043.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #43	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5106.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #44	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5050.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #45	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5068.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #46	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5093.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #47	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5042.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #48	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5001.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #49	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5064.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5010.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #50	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5014.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #51	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5033.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #52	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5053.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #53	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	5057.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #54	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5111.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #55	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5089.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #56	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5118.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5049.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5037.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #8	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5044.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,3TMS,isomer #9	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	5055.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	4947.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #10	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4952.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #11	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4897.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #12	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4979.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #13	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4915.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #14	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4945.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #15	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4946.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #16	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	4907.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #17	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4909.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #18	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4850.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #19	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4933.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	4970.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #20	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4973.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #21	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4922.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #22	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4997.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #23	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4945.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #24	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4971.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #25	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4972.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #26	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4923.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #27	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4870.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #28	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4952.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #29	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4882.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4978.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #30	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4913.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #31	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4914.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #32	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4972.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #33	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5021.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #34	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4994.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #35	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4993.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #36	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	4897.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #37	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4895.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #38	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4839.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #39	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4916.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4942.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #40	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4962.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #41	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4910.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #42	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4986.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #43	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4932.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #44	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4959.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #45	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4959.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #46	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4854.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #47	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4810.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #48	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4875.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #49	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4819.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4995.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #50	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4846.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #51	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4851.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #52	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4904.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #53	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4957.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #54	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4931.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #55	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4943.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #56	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4929.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #57	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4871.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #58	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4963.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #59	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4890.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C1)C2=O	4877.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #60	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4927.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #61	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4924.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #62	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4979.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #63	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	5025.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #64	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4999.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #65	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4995.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #66	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4911.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #67	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4976.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #68	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4945.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #69	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	4953.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1)C2=O	4877.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #70	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1)C2=O	5045.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #8	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1)C2=O	4822.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,4TMS,isomer #9	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1)C2=O	4895.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5547.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #2	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5518.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #3	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5524.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #4	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5515.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #5	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5518.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #6	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5531.6	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #7	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5530.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,1TBDMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5536.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5561.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #10	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5528.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #11	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5537.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #12	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5521.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #13	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5528.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #14	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5569.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #15	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5542.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #16	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5548.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #17	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5531.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #18	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5550.3	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #19	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5573.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5571.9	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #20	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5585.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #21	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5563.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #22	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5570.2	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #23	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5562.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #24	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5564.7	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #25	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5575.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #26	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5558.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #27	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5569.8	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #28	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5581.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5596.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C1)C2=O	5564.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1)C2=O	5567.4	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1)C2=O	5554.0	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5567.1	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5569.5	Semi standard non polar	33892256
Isotectorigenin 4'-glucoside 7-rhamnoside,2TBDMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C1)C2=O	5564.1	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 - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-7900018000-858a02243735113232cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-0002-0100911000-3b316a81e1b4c89cd551	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-0f6t-0214900000-f2d1c163428d17ea0714	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-0f6t-5946600000-1c0132708c7d9360e3a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-0bt9-3402936000-65c395155aa12ece4c11	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-0002-1111910000-4d6d6ac09693a4e917d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-0005-8379700000-79f2f3812dbbe410812d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-0bta-0003947000-fd894b9b7c83e5d05a2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-0w2a-0328930000-f217b058df2858979d34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-000g-6705951000-b6711d5fe9ae926a10f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-1110259000-72e05b9a8a235bed824d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-06tf-4300950000-4767826b67a8468b5ad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotectorigenin 4'-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-0k92-6189812000-a831e545775528855b86	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019570

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

131752757

PDB ID

Not Available

ChEBI ID

176226

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 Isotectorigenin 4'-glucoside 7-rhamnoside (HMDB0039909)

MOL for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

3D MOL for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

3D SDF for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

3D-SDF for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

PDB for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

3D PDB for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

SMILES for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

INCHI for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

Structure for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

3D Structure for HMDB0039909 (Isotectorigenin 4'-glucoside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra