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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:10 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037422

Secondary Accession Numbers

HMDB37422

Metabolite Identification

Common Name

Isoscoparin 2''-O-glucoside

Description

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

Structure

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


  Mrv0541 02241216322D          

 44 48  0  0  0  0            999 V2000
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7155   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0005   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0037422
     RDKit          3D
Isoscoparin 2''-O-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.4831   -1.1740   -3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    0.0280   -3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396    0.6340   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    0.0428   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    0.6184   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.0514   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.1145   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -1.6145   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.6736   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.9361   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 76  1  0
M  END


  Mrv0541 02241216322D          

 44 48  0  0  0  0            999 V2000
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    3.5720   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037422

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3

> <INCHI_KEY>
AQQFWSYLUDMDBP-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89965472035574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.9791386826666664

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.721399150180346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197418531541774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645025606539847

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
144.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037422
     RDKit          3D
Isoscoparin 2''-O-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.4831   -1.1740   -3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    0.0280   -3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396    0.6340   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    0.0428   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    0.6184   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.0514   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.1145   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3717   -2.6736   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.9361   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.3702    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -2.5182   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.6281    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7799   -2.1490    3.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.5212    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.3954    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.5641    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    2.5793    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.6677    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    2.0601   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.2349   -2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.3220   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820    1.7064   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    1.4088    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178    1.5967    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.8477    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    1.1703    2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.4969    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.2456    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    0.9642    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    0.2448    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.6553   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.8205   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    2.3987   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    1.8137   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    2.3603   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -1.6031   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.0479   -4.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177   -1.9454   -3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466   -0.8829   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.6677   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -3.2197   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -2.2053    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -1.6310   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -4.1198   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -4.1844   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.2688   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -3.5345    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -3.1031    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.1622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -3.1230    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.0629    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    1.7192    3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    3.7775   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.9933   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.6004   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.3964   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    3.2344   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    1.3501   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    0.3548    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    2.5578    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    2.9409    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.3089    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.0905    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.8761    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    2.2585    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906    3.3170   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    3.2428   -1.5097 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 15 16  1  0
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 27 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 40  6  1  0
 39 10  1  0
 23 14  1  0
 34 25  1  0
  1 45  1  0
  1 46  1  0
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  4 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
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 17 53  1  0
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 28 63  1  0
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 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   2.695   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.333   5.775   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.668  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.334  -1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669  -1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.666   2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.666   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -1.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -1.155   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.666  -1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -1.925   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.334  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.333  -1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.333  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.334  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   0.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.333   1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.333  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.333  -3.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  -4.235   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.333   2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   3.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.334  -4.235   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   36                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   20                                                  
CONECT   15    2   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   16   21                                                       
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   21   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   39                                                  
CONECT   34    4   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    9   35   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37                                                            
CONECT   39    6   33   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   10   41   43                                                  
CONECT   43   37   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037422
HETATM    1  C1  UNL     1       8.483  -1.174  -3.801  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.840   0.028  -3.182  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.940   0.634  -2.302  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.693   0.043  -2.046  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.793   0.618  -1.186  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.490   0.051  -0.891  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.037  -1.115  -1.457  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.780  -1.614  -1.142  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.372  -2.674  -1.657  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.978  -0.936  -0.253  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.711  -1.370   0.111  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.210  -2.518  -0.417  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.071  -0.628   1.032  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.371  -1.208   1.314  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.946  -1.589   0.095  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.097  -2.302   0.192  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.148  -3.514  -0.712  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.040  -3.226  -2.043  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.486  -2.716   1.584  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.749  -3.305   1.621  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.325  -1.625   2.592  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.780  -2.149   3.772  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.373  -0.521   2.104  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.178   0.395   1.492  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.429   1.564   2.087  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.846   2.579   1.311  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.242   2.668   0.017  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.215   2.060  -0.953  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.725   2.235  -2.235  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.642   2.322  -0.321  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.682   1.706  -1.568  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.345   1.409   0.646  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.718   1.597   0.480  1.00  0.00           O  
HETATM   34  C22 UNL     1      -4.912   1.848   2.054  1.00  0.00           C  
HETATM   35  O13 UNL     1      -5.649   1.170   2.999  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.472   0.497   1.524  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.251   1.246   2.420  1.00  0.00           O  
HETATM   38  C24 UNL     1       1.721   0.964   1.191  1.00  0.00           C  
HETATM   39  C25 UNL     1       2.498   0.245   0.288  1.00  0.00           C  
HETATM   40  O15 UNL     1       3.683   0.655  -0.052  1.00  0.00           O  
HETATM   41  C26 UNL     1       6.182   1.821  -0.581  1.00  0.00           C  
HETATM   42  C27 UNL     1       7.406   2.399  -0.834  1.00  0.00           C  
HETATM   43  C28 UNL     1       8.307   1.814  -1.701  1.00  0.00           C  
HETATM   44  O16 UNL     1       9.549   2.360  -1.985  1.00  0.00           O  
HETATM   45  H1  UNL     1       9.410  -1.603  -4.266  1.00  0.00           H  
HETATM   46  H2  UNL     1       7.694  -1.048  -4.576  1.00  0.00           H  
HETATM   47  H3  UNL     1       8.118  -1.945  -3.079  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.447  -0.883  -2.540  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.660  -1.668  -2.166  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.409  -3.220  -1.007  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.144  -2.205   1.814  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.935  -1.631  -0.169  1.00  0.00           H  
HETATM   53  H9  UNL     1      -4.059  -4.120  -0.545  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.282  -4.184  -0.447  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.854  -2.269  -2.229  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.770  -3.534   1.871  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.301  -3.103   0.837  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.284  -1.162   2.796  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.638  -3.123   3.658  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.049  -0.063   3.066  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.972   1.719   3.088  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.140   3.777  -0.231  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.093   0.993  -0.799  1.00  0.00           H  
HETATM   64  H20 UNL     1      -1.264   2.600  -0.777  1.00  0.00           H  
HETATM   65  H21 UNL     1      -2.683   1.396  -2.787  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.298   3.234  -0.424  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.579   1.350  -1.790  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.105   0.355   0.452  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.948   2.558   0.399  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.124   2.941   2.068  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.223   1.309   3.882  1.00  0.00           H  
HETATM   72  H28 UNL     1       0.014   2.090   2.865  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.149   1.876   1.596  1.00  0.00           H  
HETATM   74  H30 UNL     1       5.455   2.259   0.096  1.00  0.00           H  
HETATM   75  H31 UNL     1       7.691   3.317  -0.367  1.00  0.00           H  
HETATM   76  H32 UNL     1       9.774   3.243  -1.510  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7    7   40
CONECT    7    8   49
CONECT    8    9    9   10
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   50
CONECT   13   14   36   36
CONECT   14   15   23   51
CONECT   15   16
CONECT   16   17   19   52
CONECT   17   18   53   54
CONECT   18   55
CONECT   19   20   21   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   60
CONECT   24   25
CONECT   25   26   34   61
CONECT   26   27
CONECT   27   28   30   62
CONECT   28   29   63   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71
CONECT   36   37   38
CONECT   37   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   41   42   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0037422
     RDKit          3D
Isoscoparin 2''-O-glucoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.4831   -1.1740   -3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    0.0280   -3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396    0.6340   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    0.0428   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    0.6184   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.0514   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.1145   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -1.6145   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.6736   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.9361   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.3702    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -2.5182   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.6281    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.2085    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -1.5889    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.3016    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -3.5137   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -3.2263   -2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.7163    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -3.3050    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -1.6249    2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -2.1490    3.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.5212    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.3954    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.5641    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    2.5793    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.6677    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    2.0601   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.2349   -2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.3220   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820    1.7064   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    1.4088    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178    1.5967    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.8477    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    1.1703    2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.4969    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.2456    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    0.9642    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    0.2448    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.6553   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.8205   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    2.3987   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    1.8137   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    2.3603   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -1.6031   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.0479   -4.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177   -1.9454   -3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466   -0.8829   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.6677   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -3.2197   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -2.2053    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -1.6310   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -4.1198   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -4.1844   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.2688   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -3.5345    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -3.1031    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.1622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -3.1230    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.0629    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    1.7192    3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    3.7775   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.9933   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.6004   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.3964   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    3.2344   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    1.3501   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    0.3548    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    2.5578    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    2.9409    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.3089    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.0905    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.8761    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    2.2585    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906    3.3170   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    3.2428   -1.5097 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 40  6  1  0
 39 10  1  0
 23 14  1  0
 34 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

97605-25-9

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3

InChI Key

AQQFWSYLUDMDBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
C-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Dialkyl ether
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037422)
Cytoplasm (HMDB: HMDB0037422)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037422)

Source

Exogenous

Food

Food (HMDB: HMDB0037422)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037422)
Poaceae (HMDB: HMDB0037422)

Not Available

Nutrient (HMDB: HMDB0037422)

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	5.16 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.91 m³·mol⁻¹	ChemAxon
Polarizability	60.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.74	30932474
DeepCCS	[M-H]-	228.464	30932474
DeepCCS	[M-2H]-	261.704	30932474
DeepCCS	[M+Na]+	236.604	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.5	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	238.5	32859911
AllCCS	[M+Na-2H]-	241.4	32859911
AllCCS	[M+HCOO]-	244.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoscoparin 2''-O-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1	5890.3	Standard polar	33892256
Isoscoparin 2''-O-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1	5245.7	Standard non polar	33892256
Isoscoparin 2''-O-glucoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1	5879.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoscoparin 2''-O-glucoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5754.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5756.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5694.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5728.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5750.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5762.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5723.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5760.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5747.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5756.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5576.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5537.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5535.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5542.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5538.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5548.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5515.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5543.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5584.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5590.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5587.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5602.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5573.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5577.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5563.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5582.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5569.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5637.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5576.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5591.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5574.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5596.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5613.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5576.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5591.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5602.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5582.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5607.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5579.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5590.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5571.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5582.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5569.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5623.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5613.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5594.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5589.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5613.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5552.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5581.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5598.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5618.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5598.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5618.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5606.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5410.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5484.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #100	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5440.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #101	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5461.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #102	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5437.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #103	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5452.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #104	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5422.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #105	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5478.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #106	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5469.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #107	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5448.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #108	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5477.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #109	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5416.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5464.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #110	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5439.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #111	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5463.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #112	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5457.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #113	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5452.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #114	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5456.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #115	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5422.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #116	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5446.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #117	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5502.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #118	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5457.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #119	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5453.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5488.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #120	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5457.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5461.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5484.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5473.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5539.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5478.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5501.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5471.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5433.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5495.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5477.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5482.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5503.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5476.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5500.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5473.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5501.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5475.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5492.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5428.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5471.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5509.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5506.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5491.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5509.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5453.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5481.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5368.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5345.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5354.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5414.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5373.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5330.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5365.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5387.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5402.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5353.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5387.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5342.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5374.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5396.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5449.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5354.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5389.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5345.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5374.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5396.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5388.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5349.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5381.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5386.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5390.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5407.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5381.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5425.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5381.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5371.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5408.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5483.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5433.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5455.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5434.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5451.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5436.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5440.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #71	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5419.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #72	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5445.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #73	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5422.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #74	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5439.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #75	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5425.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #76	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5445.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #77	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5418.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #78	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5431.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #79	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5418.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5465.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #80	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5454.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #81	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5442.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #82	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5437.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #83	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5455.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #84	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5406.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #85	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5435.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #86	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5476.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #87	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5499.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #88	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5476.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #89	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5500.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5496.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #90	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5472.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #91	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5454.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #92	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5428.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #93	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5444.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #94	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5418.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #95	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5469.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #96	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5459.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #97	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5445.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #98	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	5470.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,3TMS,isomer #99	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5411.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5938.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5940.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5914.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5913.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5984.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5990.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5912.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5999.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5982.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,1TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5981.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5974.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5929.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5942.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5949.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5938.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5962.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5937.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5926.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5998.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5974.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5973.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5983.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5948.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5972.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5937.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5940.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5955.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	6028.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5961.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	6000.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5964.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5966.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	6000.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5967.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5969.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	6008.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5973.5	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5974.4	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5973.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O	5981.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	5971.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5958.8	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5963.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	6008.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O	6002.9	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5983.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5987.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5995.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5958.6	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5952.2	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5988.7	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	6019.3	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5991.1	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5987.0	Semi standard non polar	33892256
Isoscoparin 2''-O-glucoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5999.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-2203191000-d345c09d7f163948f66b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-05w0-2200239000-27edbf23394fcc597c3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-O-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 6V, Positive-QTOF	splash10-01t9-0009707000-a70599b4073121542ddb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 6V, Positive-QTOF	splash10-00di-0002109000-5bd7fdc0998944be295e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 6V, Negative-QTOF	splash10-00di-0002109000-17a8465cf38d675fc21c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 6V, Positive-QTOF	splash10-01t9-0009707000-9db202fa616e2294bdfd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 10V, Positive-QTOF	splash10-08i1-0100917000-e1fba721b4b70f1bf330	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 20V, Positive-QTOF	splash10-01ot-0100900000-89aa15bd89dbf735dda9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 40V, Positive-QTOF	splash10-01ta-1309500000-ef166ff54ecf82a74c25	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 10V, Negative-QTOF	splash10-00di-1210439000-5be66c5dc1507a692e1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 20V, Negative-QTOF	splash10-03k9-4613932000-5d750ffa8eb32d9f777c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 40V, Negative-QTOF	splash10-03di-5916600000-2f229da30722e38371ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 10V, Positive-QTOF	splash10-004i-0000009000-2d7dfb6c8050c5654c90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 20V, Positive-QTOF	splash10-004i-0000009000-2d7dfb6c8050c5654c90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 40V, Positive-QTOF	splash10-004i-0400926000-3410e7521fa3f48e9397	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 10V, Negative-QTOF	splash10-00di-0000009000-6e37f976b9b174b76115	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 20V, Negative-QTOF	splash10-00di-0000009000-867fed0a553165c308eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-O-glucoside 40V, Negative-QTOF	splash10-002r-0920713000-27aee66aa4ce8a7bb4b7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016469

KNApSAcK ID

C00006272

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

74977689

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isoscoparin 2''-O-glucoside (HMDB0037422)

MOL for HMDB0037422 (Isoscoparin 2''-O-glucoside)

3D MOL for HMDB0037422 (Isoscoparin 2''-O-glucoside)

3D SDF for HMDB0037422 (Isoscoparin 2''-O-glucoside)

3D-SDF for HMDB0037422 (Isoscoparin 2''-O-glucoside)

PDB for HMDB0037422 (Isoscoparin 2''-O-glucoside)

3D PDB for HMDB0037422 (Isoscoparin 2''-O-glucoside)

SMILES for HMDB0037422 (Isoscoparin 2''-O-glucoside)

INCHI for HMDB0037422 (Isoscoparin 2''-O-glucoside)

Structure for HMDB0037422 (Isoscoparin 2''-O-glucoside)

3D Structure for HMDB0037422 (Isoscoparin 2''-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra