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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:03:12 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Genistein 4'-glucuronide-7-sulfate

Description

Genistein 4'-glucuronide-7-sulfate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Genistein 4'-glucuronide-7-sulfate.

Structure

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


  Mrv1652310111917032D          

 41 44  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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  8  2  1  0  0  0  0
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 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
 21 41  1  1  0  0  0
M  END

HMDB0240520
     RDKit          3D
Genistein 4'-glucuronide-7-sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.4047    3.3478   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    2.3393   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670    2.3904   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    1.0860   -0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9055    1.2807   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.2034   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2368    0.0970    0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.1124    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.0047    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.0002    2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1229    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1282    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8636    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.8561    2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.1559    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    0.1825    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.5376    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -0.4540    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    0.7693   -0.1548 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.8647    1.1019    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569    2.0509   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559    0.3191   -1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.3040   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3541   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -2.1397   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.6319    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.6252    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -1.3194   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.2395   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8167   -1.1019   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6851   -0.0919    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4104   -1.8715   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.3252   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 47  1  0
 30 48  1  0
 31 49  1  1
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 33 51  1  1
 34 52  1  0
 35 53  1  1
 36 54  1  0
M  END


  Mrv1652310111917032D          

 41 44  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 37  1  1  0  0  0
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 21 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240520

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
SQCSMLZKGFBVFL-ZFORQUDYSA-N

> <FORMULA>
C21H18O14S

> <MOLECULAR_WEIGHT>
526.42

> <EXACT_MASS>
526.041726434

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72773098817781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.5265383202455525

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1859539096473317

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.609912453107853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993

> <JCHEM_REFRACTIVITY>
113.68649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240520
     RDKit          3D
Genistein 4'-glucuronide-7-sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.4047    3.3478   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    2.3393   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670    2.3904   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    1.0860   -0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9055    1.2807   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.2034   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2368    0.0970    0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.1124    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.0047    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.0002    2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1229    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1282    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8636    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.8561    2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.1559    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    0.1825    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.5376    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -0.4540    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    0.7693   -0.1548 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.8647    1.1019    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569    2.0509   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559    0.3191   -1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.3040   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3541   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -2.1397   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.6319    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.6252    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -1.3194   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.2395   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.2330   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -1.1019   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2078   -1.2843   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.1459    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5974   -1.0314    1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.0134    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8229   -0.5570   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3908    2.1750   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8890   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.3051   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.1013    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.0919    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.4863    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.7953    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821    0.9183   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -1.8715   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.3252   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    0.3355   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.3266   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -1.9036   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -2.0241   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791   -2.1301    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.0990    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    0.3420    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4796   -1.4020   -1.2839 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  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 30  8  1  0
 27 12  1  0
 26 15  1  0
  3 37  1  0
  4 38  1  6
  6 39  1  6
  9 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  1
 32 50  1  0
 33 51  1  1
 34 52  1  0
 35 53  1  1
 36 54  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      -0.000  -0.000   0.000  0.00  0.00           S+0
HETATM   37  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   12                                                       
CONECT    6   10   13                                                       
CONECT    7   11   32                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    4   33                                                  
CONECT   10    5    6   35                                                  
CONECT   11    7    8   15                                                  
CONECT   12    5   14   22                                                  
CONECT   13    6   14   32                                                  
CONECT   14   12   13   15                                                  
CONECT   15   11   14   23                                                  
CONECT   16   17   18   24   37                                             
CONECT   17   16   19   25   38                                             
CONECT   18   16   21   26   39                                             
CONECT   19   17   20   34   40                                             
CONECT   20   19   27   28                                                  
CONECT   21   18   33   34   41                                             
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   36                                                            
CONECT   30   36                                                            
CONECT   31   36                                                            
CONECT   32    7   13                                                       
CONECT   33    9   21                                                       
CONECT   34   19   21                                                       
CONECT   35   10   36                                                       
CONECT   36   29   30   31   35                                             
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0240520
HETATM    1  O1  UNL     1      -6.405   3.348  -0.031  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.943   2.339  -0.554  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.267   2.390  -1.002  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.162   1.086  -0.695  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.906   1.281  -0.189  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.048   0.203  -0.408  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.237   0.097   0.727  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.863   0.112   0.720  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.195  -0.005   1.946  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.180   0.000   2.042  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.962   0.123   0.913  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.390   0.128   1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.064   0.864   1.956  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.373   0.856   2.030  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.127   0.156   1.217  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.512   0.183   1.338  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.331  -0.538   0.504  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.724  -0.454   0.695  1.00  0.00           O  
HETATM   19  S1  UNL     1       9.566   0.769  -0.155  1.00  0.00           S  
HETATM   20  O7  UNL     1      10.865   1.102   0.521  1.00  0.00           O  
HETATM   21  O8  UNL     1       8.757   2.051  -0.177  1.00  0.00           O  
HETATM   22  O9  UNL     1       9.856   0.319  -1.747  1.00  0.00           O  
HETATM   23  C13 UNL     1       6.774  -1.304  -0.473  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.370  -1.354  -0.623  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.894  -2.140  -1.619  1.00  0.00           O  
HETATM   26  C15 UNL     1       4.561  -0.632   0.213  1.00  0.00           C  
HETATM   27  C16 UNL     1       3.189  -0.625   0.135  1.00  0.00           C  
HETATM   28  O11 UNL     1       2.623  -1.319  -0.754  1.00  0.00           O  
HETATM   29  C17 UNL     1       0.332   0.240  -0.305  1.00  0.00           C  
HETATM   30  C18 UNL     1      -1.059   0.233  -0.387  1.00  0.00           C  
HETATM   31  C19 UNL     1      -4.817  -1.102  -0.517  1.00  0.00           C  
HETATM   32  O12 UNL     1      -5.208  -1.284  -1.820  1.00  0.00           O  
HETATM   33  C20 UNL     1      -5.987  -1.146   0.425  1.00  0.00           C  
HETATM   34  O13 UNL     1      -5.597  -1.031   1.738  1.00  0.00           O  
HETATM   35  C21 UNL     1      -6.924  -0.013   0.011  1.00  0.00           C  
HETATM   36  O14 UNL     1      -7.823  -0.557  -0.905  1.00  0.00           O  
HETATM   37  H1  UNL     1      -8.391   2.175  -2.002  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.078   0.889  -1.786  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.487   0.305  -1.352  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.790  -0.101   2.838  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.685  -0.092   3.006  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.550   1.486   2.689  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.933   0.795   2.117  1.00  0.00           H  
HETATM   44  H8  UNL     1       9.382   0.918  -2.397  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.410  -1.871  -1.130  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.002  -2.325  -1.903  1.00  0.00           H  
HETATM   47  H11 UNL     1       0.949   0.336  -1.189  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.495   0.327  -1.357  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.102  -1.904  -0.216  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.701  -2.024  -2.223  1.00  0.00           H  
HETATM   51  H15 UNL     1      -6.479  -2.130   0.288  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.497  -0.099   2.048  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.421   0.342   0.921  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.480  -1.402  -1.284  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5   35   38
CONECT    5    6
CONECT    6    7   31   39
CONECT    7    8
CONECT    8    9    9   30
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   29
CONECT   12   13   13   27
CONECT   13   14   42
CONECT   14   15
CONECT   15   16   16   26
CONECT   16   17   43
CONECT   17   18   23   23
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   44
CONECT   23   24   45
CONECT   24   25   26   26
CONECT   25   46
CONECT   26   27
CONECT   27   28   28
CONECT   29   30   30   47
CONECT   30   48
CONECT   31   32   33   49
CONECT   32   50
CONECT   33   34   35   51
CONECT   34   52
CONECT   35   36   53
CONECT   36   54
END

HMDB0240520
     RDKit          3D
Genistein 4'-glucuronide-7-sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.4047    3.3478   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    2.3393   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670    2.3904   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    1.0860   -0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9055    1.2807   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.2034   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2368    0.0970    0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.1124    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.0047    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.0002    2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1229    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1282    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8636    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.8561    2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.1559    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    0.1825    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.5376    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -0.4540    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    0.7693   -0.1548 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.8647    1.1019    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569    2.0509   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559    0.3191   -1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.3040   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3541   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -2.1397   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.6319    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.6252    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -1.3194   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.2395   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.2330   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -1.1019   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2078   -1.2843   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.1459    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5974   -1.0314    1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.0134    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8229   -0.5570   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3908    2.1750   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    0.8890   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.3051   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.1013    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.0919    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.4863    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.7953    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821    0.9183   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -1.8715   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.3252   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    0.3355   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.3266   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -1.9036   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -2.0241   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791   -2.1301    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.0990    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    0.3420    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4796   -1.4020   -1.2839 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  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 30  8  1  0
 27 12  1  0
 26 15  1  0
  3 37  1  0
  4 38  1  6
  6 39  1  6
  9 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  1
 32 50  1  0
 33 51  1  1
 34 52  1  0
 35 53  1  1
 36 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Genistein 4'-glucuronide-7-sulfuric acid	Generator
Genistein 4'-glucuronide-7-sulphate	Generator
Genistein 4'-glucuronide-7-sulphuric acid	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid	HMDB

Chemical Formula

C₂₁H₁₈O₁₄S

Average Molecular Weight

526.42

Monoisotopic Molecular Weight

526.041726434

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1

InChI Key

SQCSMLZKGFBVFL-ZFORQUDYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Pyranone
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240520)

Food

Legumes (HMDB: HMDB0240520)

Soy

Soy (HMDB: HMDB0240520)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.69 m³·mol⁻¹	ChemAxon
Polarizability	47.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.958	30932474
DeepCCS	[M-H]-	200.134	30932474
DeepCCS	[M-2H]-	233.409	30932474
DeepCCS	[M+Na]+	208.237	30932474

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.	5.54 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8974 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2024.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.8 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	450.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	299.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	809.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	406.9 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	1477.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	441.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.1 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	268.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein 4'-glucuronide-7-sulfate	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	6477.4	Standard polar	33892256
Genistein 4'-glucuronide-7-sulfate	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3932.9	Standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4707.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CO2	4561.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4591.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O	4588.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4568.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4588.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1	4620.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4482.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4486.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,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(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4466.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,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(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O	4501.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #13	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(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4467.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4467.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4498.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)=CO2	4459.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)=CO2	4424.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4454.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CO2	4476.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4488.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4457.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4501.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4486.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4388.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4352.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4408.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4439.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4409.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4415.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4376.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4424.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4417.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4404.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4385.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4351.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #20	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(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4381.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4403.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4385.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #5	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)=CO2	4343.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4358.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)=CO2	4360.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4346.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)=CO2	4325.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4336.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #10	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4303.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=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	4408.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4360.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4389.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4365.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4362.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4356.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4346.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4334.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4312.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4347.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #7	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4330.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #8	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)=CO2	4304.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,4TMS,isomer #9	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4316.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=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	4359.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4320.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4328.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4312.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #5	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)=CO2	4327.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=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	4378.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CO2	4829.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4869.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O	4822.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4808.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4827.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1	4850.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4984.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4906.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,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(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4887.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O	4915.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #13	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(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4888.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4892.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4919.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)=CO2	4920.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)=CO2	4901.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)=CO2	4913.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)=CO2	4956.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4952.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4922.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4958.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4952.4	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5077.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)=CO2	5051.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5021.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5058.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5043.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5022.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4999.2	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5038.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O)=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5010.3	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5000.6	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4981.0	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5046.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #20	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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4976.5	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5074.1	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5078.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)=CO2	5014.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)=CO2	5031.7	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)=CO2	5044.8	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)=CO2	5011.9	Semi standard non polar	33892256
Genistein 4'-glucuronide-7-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)=CO2	5041.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 10V, Positive-QTOF	splash10-0udi-0009010000-fdb0b0e53901ab32e7cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 20V, Positive-QTOF	splash10-005a-0116920000-a6a3c2248224e4ece893	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 40V, Positive-QTOF	splash10-0fb9-2019310000-91b5dbec4076b8476df0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 10V, Negative-QTOF	splash10-004j-0109080000-0659f4a32802f82d48c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 20V, Negative-QTOF	splash10-0002-3109110000-c48759e8f543a206acf6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-glucuronide-7-sulfate 40V, Negative-QTOF	splash10-0002-8269300000-709889d866ababb36145	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093712

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102339163

PDB ID

Not Available

ChEBI ID

189734

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

Not Available

Showing metabocard for Genistein 4'-glucuronide-7-sulfate (HMDB0240520)

MOL for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

3D MOL for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

3D SDF for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

3D-SDF for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

PDB for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

3D PDB for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

SMILES for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

INCHI for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

Structure for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

3D Structure for HMDB0240520 (Genistein 4'-glucuronide-7-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra