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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:38:18 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041719

Secondary Accession Numbers

HMDB41719

Metabolite Identification

Common Name

Daidzin 4'-O-glucuronide

Description

Daidzin 4'-O-glucuronide belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Daidzin 4'-O-glucuronide.

Structure

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


  Mrv0541 02271201302D          

 42 46  0  0  0  0            999 V2000
    3.6437   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2155   -0.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9299   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3582   -5.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7871   -5.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -5.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
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 20 13  1  1  0  0  0
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 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 30  1  6  0  0  0
 31  7  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  6  0  0  0
 32 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 36 42  2  0  0  0  0
M  END

HMDB0041719
     RDKit          3D
Daidzin 4'-O-glucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
   10.2288   -1.5356    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -1.8222    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -2.8686    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1526   -0.0855   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6511   -0.7010   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.0734   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3860   -2.3221   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8138    0.4304   -1.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 36  8  1  0
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 39 67  1  6
 40 68  1  0
 41 69  1  1
 42 70  1  0
M  END


  Mrv0541 02271201302D          

 42 46  0  0  0  0            999 V2000
    3.6437   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3582   -5.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0727   -5.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7871   -5.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -5.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 13  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 31  7  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  6  0  0  0
 32 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 36 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041719

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O15/c28-8-16-18(30)19(31)22(34)26(41-16)40-12-5-6-13-15(7-12)38-9-14(17(13)29)10-1-3-11(4-2-10)39-27-23(35)20(32)21(33)24(42-27)25(36)37/h1-7,9,16,18-24,26-28,30-35H,8H2,(H,36,37)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1

> <INCHI_KEY>
GYUSQHGUWBBSRO-VQFZQRBBSA-N

> <FORMULA>
C27H28O15

> <MOLECULAR_WEIGHT>
592.5022

> <EXACT_MASS>
592.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75248299462379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.485423937333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.908287649077955

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1864674861586932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345694393

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
133.85820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041719
     RDKit          3D
Daidzin 4'-O-glucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
   10.2288   -1.5356    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -1.8222    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -2.8686    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342   -1.0763   -0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8111   -1.6040   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -0.6464   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1526   -0.0855   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.1008   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.7301   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.7010   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.0734   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.0764    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.1081    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1188    0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.0442    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.0539    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.0615    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -1.0202    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.0609    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2023   -0.2783    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    0.7395    1.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6695    0.5081    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    1.5319    3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    0.6979    0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2950    1.4361    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876    1.2054   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3616    1.1779   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    0.2851   -0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5413    0.7806   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -2.2652   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.2980   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1605   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -1.2433   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -2.3221   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    0.5446    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.5492    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.4304   -1.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7235   -0.1080   -2.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    1.2613   -0.8489 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5747    2.2700   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754    0.3796    0.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0284    0.8000    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056   -3.3558    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409   -1.1646   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -1.1669   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.2467   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.2036   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.0358    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.0146    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    0.9769    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.7355    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    0.5513    3.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2313   -0.4441    3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    2.3603    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3892   -0.3828    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9142    0.8226    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359    2.2348   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2941    1.1323   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7281   -0.6950   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.7770   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -3.1328   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -3.2393   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.0459    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.0556    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    1.0761   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   -0.8754   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    1.7667   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    2.2075    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.5207    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    1.6871    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 11 35  1  0
 35 36  2  0
  6 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  4  1  0
 36  8  1  0
 33 12  1  0
 32 15  1  0
 28 19  1  0
  3 43  1  0
  4 44  1  6
  6 45  1  6
  9 46  1  0
 10 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  1
 21 51  1  1
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  0
 31 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  6
 38 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  1
 42 70  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       6.802  -3.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.468  -2.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.134  -3.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.134  -4.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.468  -5.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.802  -4.774   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.135  -5.544   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.467  -4.774   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.467  -3.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.801  -2.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.801  -0.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.467  -0.154   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.868  -0.154   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.200  -3.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.133  -2.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.133  -0.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.200  -0.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.534  -0.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.534  -2.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.201  -0.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.201  -2.464   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.868  -3.234   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.535  -0.154   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.869  -0.924   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.202  -0.154   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.536  -0.924   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.869  -2.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.535  -3.234   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.535  -4.774   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.202  -3.234   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.135  -7.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.469  -7.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.803  -7.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.802  -7.854   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.802  -9.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.468 -10.164   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.468 -11.704   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.135 -10.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.469  -9.394   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.803 -10.164   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.135 -11.704   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.134  -9.394   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   31                                                       
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   18   20                                                       
CONECT   14   15   19                                                       
CONECT   15    9   14   16                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   14   18                                                       
CONECT   20   13   21   23                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   30                                                  
CONECT   28   21   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31    7   32   34                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   32   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0041719
HETATM    1  O1  UNL     1      10.229  -1.536   1.914  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.239  -1.822   1.185  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.422  -2.869   1.570  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.934  -1.076  -0.058  1.00  0.00           C  
HETATM    5  O3  UNL     1       7.811  -1.604  -0.639  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.994  -0.646  -1.239  1.00  0.00           C  
HETATM    7  O4  UNL     1       6.153  -0.085  -0.302  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.778  -0.101  -0.255  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.031  -0.730  -1.218  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.651  -0.701  -1.099  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.999  -0.073  -0.065  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.549  -0.076   0.006  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.095   1.108   0.311  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.404   1.119   0.379  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.122   0.044   0.168  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.519   0.054   0.240  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.287  -1.061   0.022  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.642  -1.020   0.100  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.445   0.061   0.389  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.202  -0.278   1.521  1.00  0.00           O  
HETATM   21  C14 UNL     1      -8.117   0.739   1.829  1.00  0.00           C  
HETATM   22  C15 UNL     1      -8.669   0.508   3.199  1.00  0.00           C  
HETATM   23  O8  UNL     1      -9.581   1.532   3.494  1.00  0.00           O  
HETATM   24  C16 UNL     1      -9.175   0.698   0.747  1.00  0.00           C  
HETATM   25  O9  UNL     1     -10.295   1.436   1.051  1.00  0.00           O  
HETATM   26  C17 UNL     1      -8.488   1.205  -0.527  1.00  0.00           C  
HETATM   27  O10 UNL     1      -9.362   1.178  -1.604  1.00  0.00           O  
HETATM   28  C18 UNL     1      -7.349   0.285  -0.813  1.00  0.00           C  
HETATM   29  O11 UNL     1      -6.541   0.781  -1.836  1.00  0.00           O  
HETATM   30  C19 UNL     1      -3.637  -2.265  -0.288  1.00  0.00           C  
HETATM   31  C20 UNL     1      -2.281  -2.298  -0.363  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.533  -1.160  -0.139  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.163  -1.243  -0.227  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.386  -2.322  -0.503  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.775   0.545   0.878  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.148   0.549   0.814  1.00  0.00           C  
HETATM   37  C25 UNL     1       7.814   0.430  -1.921  1.00  0.00           C  
HETATM   38  O13 UNL     1       8.724  -0.108  -2.814  1.00  0.00           O  
HETATM   39  C26 UNL     1       8.461   1.261  -0.849  1.00  0.00           C  
HETATM   40  O14 UNL     1       7.575   2.270  -0.486  1.00  0.00           O  
HETATM   41  C27 UNL     1       8.775   0.380   0.323  1.00  0.00           C  
HETATM   42  O15 UNL     1      10.028   0.800   0.821  1.00  0.00           O  
HETATM   43  H1  UNL     1       7.806  -3.356   0.912  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.841  -1.165  -0.706  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.441  -1.167  -2.040  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.454  -1.247  -2.063  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.078  -1.204  -1.869  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.426   2.036   0.499  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.962   1.015   0.484  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.864   0.977   0.569  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.594   1.735   1.806  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.854   0.551   3.922  1.00  0.00           H  
HETATM   53  H11 UNL     1      -9.231  -0.444   3.232  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.079   2.360   3.715  1.00  0.00           H  
HETATM   55  H13 UNL     1      -9.389  -0.383   0.567  1.00  0.00           H  
HETATM   56  H14 UNL     1     -10.914   0.823   1.555  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.136   2.235  -0.289  1.00  0.00           H  
HETATM   58  H16 UNL     1     -10.294   1.132  -1.223  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.728  -0.695  -1.132  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.976   0.777  -2.706  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.250  -3.133  -0.457  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.779  -3.239  -0.605  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.250   1.046   1.704  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.699   1.056   1.591  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.112   1.076  -2.474  1.00  0.00           H  
HETATM   66  H24 UNL     1       8.291  -0.875  -3.269  1.00  0.00           H  
HETATM   67  H25 UNL     1       9.358   1.767  -1.266  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.415   2.208   0.482  1.00  0.00           H  
HETATM   69  H27 UNL     1       8.046   0.521   1.129  1.00  0.00           H  
HETATM   70  H28 UNL     1      10.267   1.687   0.487  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5   41   44
CONECT    5    6
CONECT    6    7   37   45
CONECT    7    8
CONECT    8    9    9   36
CONECT    9   10   46
CONECT   10   11   11   47
CONECT   11   12   35
CONECT   12   13   13   33
CONECT   13   14   48
CONECT   14   15
CONECT   15   16   16   32
CONECT   16   17   49
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   50
CONECT   20   21
CONECT   21   22   24   51
CONECT   22   23   52   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   36   63
CONECT   36   64
CONECT   37   38   39   65
CONECT   38   66
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   70
END

HMDB0041719
     RDKit          3D
Daidzin 4'-O-glucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
   10.2288   -1.5356    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -1.8222    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -2.8686    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342   -1.0763   -0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8111   -1.6040   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -0.6464   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1526   -0.0855   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.1008   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.7301   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.7010   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.0734   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.0764    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.1081    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1188    0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.0442    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.0539    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.0615    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -1.0202    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.0609    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2023   -0.2783    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    0.7395    1.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6695    0.5081    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5814    1.5319    3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    0.6979    0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2950    1.4361    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876    1.2054   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3616    1.1779   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    0.2851   -0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5413    0.7806   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -2.2652   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.2980   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1605   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -1.2433   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -2.3221   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    0.5446    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.5492    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.4304   -1.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7235   -0.1080   -2.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    1.2613   -0.8489 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5747    2.2700   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754    0.3796    0.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0284    0.8000    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056   -3.3558    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409   -1.1646   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -1.1669   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.2467   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.2036   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.0358    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.0146    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    0.9769    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.7355    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    0.5513    3.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2313   -0.4441    3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    2.3603    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3892   -0.3828    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9142    0.8226    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359    2.2348   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2941    1.1323   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7281   -0.6950   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.7770   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -3.1328   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -3.2393   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.0459    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.0556    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    1.0761   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   -0.8754   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    1.7667   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    2.2075    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.5207    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    1.6871    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 11 35  1  0
 35 36  2  0
  6 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  4  1  0
 36  8  1  0
 33 12  1  0
 32 15  1  0
 28 19  1  0
  3 43  1  0
  4 44  1  6
  6 45  1  6
  9 46  1  0
 10 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  1
 21 51  1  1
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  0
 31 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  6
 38 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  1
 42 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₂₈O₁₅

Average Molecular Weight

592.5022

Monoisotopic Molecular Weight

592.142820226

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H28O15/c28-8-16-18(30)19(31)22(34)26(41-16)40-12-5-6-13-15(7-12)38-9-14(17(13)29)10-1-3-11(4-2-10)39-27-23(35)20(32)21(33)24(42-27)25(36)37/h1-7,9,16,18-24,26-28,30-35H,8H2,(H,36,37)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1

InChI Key

GYUSQHGUWBBSRO-VQFZQRBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenylsulfate
Arylsulfate
Phenoxy compound
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041719)

Organ

Liver (HMDB: HMDB0041719)
Kidney (HMDB: HMDB0041719)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041719)

Cellular substructure

Extracellular (HMDB: HMDB0041719)
Cytoplasm (HMDB: HMDB0041719)

Source

Endogenous

Endogenous (HMDB: HMDB0041719)

Plant

Plant (HMDB: HMDB0041719)

Exogenous

Food

Food (HMDB: HMDB0041719)

Exogenous (HMDB: HMDB0041719)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041719)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-1.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.86 m³·mol⁻¹	ChemAxon
Polarizability	56.75 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]+	223.956	30932474
DeepCCS	[M-H]-	222.131	30932474
DeepCCS	[M-2H]-	255.999	30932474
DeepCCS	[M+Na]+	229.773	30932474
AllCCS	[M+H]+	227.5	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	225.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6093 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	301.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1443.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	399.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	755.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	328.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1098.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	416.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	292.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzin 4'-O-glucuronide	OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5264.8	Standard polar	33892256
Daidzin 4'-O-glucuronide	OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4716.8	Standard non polar	33892256
Daidzin 4'-O-glucuronide	OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5452.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzin 4'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5189.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5202.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5177.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5200.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5200.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	5176.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5161.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5164.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5040.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5046.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5067.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5098.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	5078.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	5080.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5024.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5009.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5035.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5043.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5056.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5058.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5045.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5065.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5072.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5030.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5024.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5040.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@@H]1CO	5049.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5056.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	5029.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5028.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5058.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5047.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5026.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5064.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5087.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5060.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4958.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4912.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4948.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4933.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4895.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4870.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4907.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4938.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4911.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4948.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4921.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4912.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4941.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4927.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4950.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4932.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4956.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4991.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4961.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	4914.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@@H]1CO	4932.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4945.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4951.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	4923.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #31	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	4940.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #32	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	4897.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4919.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4949.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #35	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4929.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4985.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4964.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #38	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4925.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #39	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4899.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4933.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #40	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4932.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #41	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4863.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #42	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@@H]1CO	4880.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4901.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4890.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4886.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4908.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4942.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #48	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@@H]1CO	4927.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #49	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4909.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4907.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	4937.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4923.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4948.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4902.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4920.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4925.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #56	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	4936.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4942.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4931.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4950.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4938.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4846.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4853.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4814.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4854.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4822.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4835.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4829.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4866.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4828.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4793.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4832.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4870.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4849.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4814.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4853.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4831.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4842.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4838.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4829.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4799.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4834.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4794.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4856.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4807.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4797.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4831.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4844.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4838.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4863.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4827.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4840.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4858.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4833.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4815.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #40	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4848.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4844.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4817.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4872.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #44	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4846.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4913.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	4844.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #47	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4823.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #48	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4802.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #49	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@@H]1CO	4816.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4855.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4836.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #51	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4859.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	4824.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #53	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4846.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4838.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4870.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4839.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4824.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #58	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4851.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #59	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4804.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4849.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #60	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@@H]1CO	4819.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #61	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4827.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #62	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4802.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4777.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4791.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #65	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4801.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4821.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4835.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #68	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	4840.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #69	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4843.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4807.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4838.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4773.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4806.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5424.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5434.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5425.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5446.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5461.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	5419.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5410.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5410.5	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5516.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5472.4	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5471.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5494.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5483.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	5490.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5454.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5467.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5458.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5515.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5485.0	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5474.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5483.1	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5487.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5543.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5510.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5509.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5514.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@@H]1CO	5457.6	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	5474.3	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5444.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5463.7	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5489.9	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5471.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5464.2	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5482.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5537.8	Semi standard non polar	33892256
Daidzin 4'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5472.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03n9-3600290000-b3d2511443904f0e2c50	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-000b-5520229000-57fde34449d7af7fef8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS ("Daidzin 4'-O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin 4'-O-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 10V, Positive-QTOF	splash10-0401-0003950000-3889487b558d971c4163	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 20V, Positive-QTOF	splash10-08fs-0275900000-58ef0e05cfd6d00c8ff0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 40V, Positive-QTOF	splash10-08g1-5693410000-0573c237a51d331c1061	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 10V, Negative-QTOF	splash10-006x-0312790000-9776b53cf7b50ed168ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 20V, Negative-QTOF	splash10-00os-2316940000-a20b44bc846dfbb4495d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 40V, Negative-QTOF	splash10-0fs5-7396400000-62e1b073e4c4e4bf5699	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 10V, Positive-QTOF	splash10-02ai-0101930000-1b418d710d22e0348a6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 20V, Positive-QTOF	splash10-00ai-0200960000-a924c951c42866c4e51a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 40V, Positive-QTOF	splash10-0a5c-9311840000-350006b7066e05475355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 10V, Negative-QTOF	splash10-004i-0230910000-cca185eaa75c3d6916b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 20V, Negative-QTOF	splash10-07xs-6103930000-d00f5f1e96cf8b90a943	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzin 4'-O-glucuronide 40V, Negative-QTOF	splash10-0r29-6195810000-b4ba85a91e5bceddf3ff	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

884

FooDB ID

FDB029885

KNApSAcK ID

Not Available

Chemspider ID

30777617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753192

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Daidzin 4'-O-glucuronide (HMDB0041719)

MOL for HMDB0041719 (Daidzin 4'-O-glucuronide)

3D MOL for HMDB0041719 (Daidzin 4'-O-glucuronide)

3D SDF for HMDB0041719 (Daidzin 4'-O-glucuronide)

3D-SDF for HMDB0041719 (Daidzin 4'-O-glucuronide)

PDB for HMDB0041719 (Daidzin 4'-O-glucuronide)

3D PDB for HMDB0041719 (Daidzin 4'-O-glucuronide)

SMILES for HMDB0041719 (Daidzin 4'-O-glucuronide)

INCHI for HMDB0041719 (Daidzin 4'-O-glucuronide)

Structure for HMDB0041719 (Daidzin 4'-O-glucuronide)

3D Structure for HMDB0041719 (Daidzin 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra