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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:39:32 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041738

Secondary Accession Numbers

HMDB41738

Metabolite Identification

Common Name

Genistein 5-O-glucuronide

Description

Genistein 5-O-glucuronide 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 5-O-glucuronide.

Structure

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


  Mrv0541 02271201292D          

 32 35  0  0  0  0            999 V2000
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6435   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2146   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2146   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5001   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0041738
     RDKit          3D
Genistein 5-O-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1105    1.8157    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.4330    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    3.7001    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.8007    2.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    0.5434    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5140    1.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9805   -0.7616    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.9132    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.9642    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -4.0450    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -5.0995    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -4.1008    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -3.0289    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -3.0282   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.0377   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9084   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.2085   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.5296   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.5772   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    2.3182   -3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    3.3312   -4.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    1.0171   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.0025   -3.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.9020   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.0853   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.9523    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.3765    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5176   -0.3931    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.9187    0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422    0.9699   -0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0354    1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4357    2.4327    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    3.8801    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    2.4301    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3931    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.9477    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -5.0260    4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -4.9219    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -2.0561   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.7020   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    3.6089   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    3.7797   -5.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.8324   -4.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.0115   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.2744    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -0.9490    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0314   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.2905   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.9200    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    3.4109    1.5322 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 26 13  2  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  6
 30 48  1  0
 31 49  1  6
 32 50  1  0
M  END


  Mrv0541 02271201292D          

 32 35  0  0  0  0            999 V2000
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6435   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2146   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2146   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5001   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041738

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
IOJNOBYNWXBNBY-ZFORQUDYSA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.361

> <EXACT_MASS>
446.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61376157625354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.47907883433333376

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.497750877111984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.732676958029322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270616706376

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
103.69469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041738
     RDKit          3D
Genistein 5-O-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1105    1.8157    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.4330    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    3.7001    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.8007    2.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    0.5434    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5140    1.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9805   -0.7616    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.9132    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.9642    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -4.0450    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -5.0995    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -4.1008    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -3.0289    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -3.0282   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.0377   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9084   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.2085   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.5296   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.5772   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    2.3182   -3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    3.3312   -4.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    1.0171   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.0025   -3.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.9020   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.0853   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.9523    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.3765    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5176   -0.3931    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.9187    0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422    0.9699   -0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0354    1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4357    2.4327    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    3.8801    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    2.4301    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3931    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.9477    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -5.0260    4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -4.9219    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -2.0561   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.7020   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    3.6089   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    3.7797   -5.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.8324   -4.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.0115   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.2744    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -0.9490    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0314   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.2905   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.9200    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    3.4109    1.5322 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 26 13  2  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  6
 30 48  1  0
 31 49  1  6
 32 50  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       4.401  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.735  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.069  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.069  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.735  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.401  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.067  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.067  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.734   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.400  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.934   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.267  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.267  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.934  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.400  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.734  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.734  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.934  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.601   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.402  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.601  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.935  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.935  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.601  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.267  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.267  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.934  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.601  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.268  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.268  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.602  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.268  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18   14   26                                                       
CONECT   19   12                                                            
CONECT   20    3                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   18   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041738
HETATM    1  O1  UNL     1      -0.111   1.816   2.222  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.927   2.433   1.943  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.863   3.700   1.426  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.241   1.801   2.168  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.180   0.543   2.672  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.195  -0.514   1.780  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.981  -0.762   1.164  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.260  -1.913   1.361  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.571  -2.964   2.161  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.303  -4.045   2.219  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.061  -5.099   3.055  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.474  -4.101   1.501  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.791  -3.029   0.685  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.905  -3.028  -0.029  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.244  -2.038  -0.813  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.467  -0.908  -0.962  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.824   0.208  -1.831  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.715   1.530  -1.426  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.054   2.577  -2.254  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.524   2.318  -3.544  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.877   3.331  -4.410  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.641   1.017  -3.967  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.294   0.002  -3.114  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.289  -0.902  -0.211  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.544   0.085  -0.299  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.942  -1.952   0.613  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.330  -0.376   0.768  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.518  -0.393   1.531  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.286   0.919   0.041  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.342   0.970  -0.979  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.161   2.035   1.013  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.436   2.433   1.410  1.00  0.00           O  
HETATM   33  H1  UNL     1       0.740   3.880   0.446  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.695   2.430   3.008  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.484  -1.393   2.381  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.477  -2.948   2.734  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.275  -5.026   4.017  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.147  -4.922   1.540  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.174  -2.056  -1.399  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.349   1.702  -0.426  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.974   3.609  -1.952  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.242   3.780  -5.063  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.012   0.832  -4.982  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.398  -1.012  -3.480  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.340  -1.274   0.149  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.368  -0.949   2.336  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.278   1.031  -0.479  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.584   0.290  -1.662  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.743   2.920   0.447  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.511   3.411   1.532  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5   31   34
CONECT    5    6
CONECT    6    7   27   35
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   16   39
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   22
CONECT   21   42
CONECT   22   23   23   43
CONECT   23   44
CONECT   24   25   25   26
CONECT   27   28   29   45
CONECT   28   46
CONECT   29   30   31   47
CONECT   30   48
CONECT   31   32   49
CONECT   32   50
END

HMDB0041738
     RDKit          3D
Genistein 5-O-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1105    1.8157    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.4330    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    3.7001    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.8007    2.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    0.5434    2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5140    1.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9805   -0.7616    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.9132    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.9642    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -4.0450    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -5.0995    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -4.1008    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -3.0289    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -3.0282   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.0377   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.9084   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.2085   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.5296   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.5772   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    2.3182   -3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    3.3312   -4.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    1.0171   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.0025   -3.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.9020   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.0853   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.9523    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.3765    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5176   -0.3931    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.9187    0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3422    0.9699   -0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0354    1.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4357    2.4327    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    3.8801    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    2.4301    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.3931    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.9477    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -5.0260    4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -4.9219    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -2.0561   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.7020   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    3.6089   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    3.7797   -5.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.8324   -4.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.0115   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.2744    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -0.9490    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0314   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.2905   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.9200    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    3.4109    1.5322 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 26 13  2  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  6
 30 48  1  0
 31 49  1  6
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₁₈O₁₁

Average Molecular Weight

446.361

Monoisotopic Molecular Weight

446.084911418

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChI Key

IOJNOBYNWXBNBY-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 o-glycoside
Isoflavonoid-5-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Phenol
Pyran
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041738)
Urine (HMDB: HMDB0041738)

Organ

Liver (HMDB: HMDB0041738)
Kidney (HMDB: HMDB0041738)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041738)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041738)

Cellular substructure

Extracellular (HMDB: HMDB0041738)
Cytoplasm (HMDB: HMDB0041738)

Source

Endogenous

Endogenous (HMDB: HMDB0041738)

Plant

Plant (HMDB: HMDB0041738)

Exogenous

Food

Food (HMDB: HMDB0041738)

Not Available

Nutrient (HMDB: HMDB0041738)

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	1.57 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.48	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.69 m³·mol⁻¹	ChemAxon
Polarizability	41.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.788	31661259
DarkChem	[M-H]-	197.718	31661259
DeepCCS	[M+H]+	196.273	30932474
DeepCCS	[M-H]-	193.986	30932474
DeepCCS	[M-2H]-	227.225	30932474
DeepCCS	[M+Na]+	202.186	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein 5-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	5452.8	Standard polar	33892256
Genistein 5-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	3868.2	Standard non polar	33892256
Genistein 5-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	4340.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein 5-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@H]1O	4088.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4098.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4139.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4109.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@H]1O	4088.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4067.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@@H]1O[Si](C)(C)C	3976.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4010.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4011.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4016.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	3990.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4002.1	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4005.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3982.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C2=O)C=C1	3979.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3974.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@H]1O[Si](C)(C)C	3980.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4010.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	4004.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4000.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@H]1O	3994.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3956.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3940.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3952.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3940.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3944.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3949.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3950.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3957.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	3962.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3956.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C2=O)C=C1	3951.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3933.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3953.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3927.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3935.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3915.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3934.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C2=O)C=C1	3932.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3914.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C2=O)C=C1	3937.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3938.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3940.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3920.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3934.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3921.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3949.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3938.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3963.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3907.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3906.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3925.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3918.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3918.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C2=O)C=C1	3929.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3938.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3C2=O)C=C1	3960.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3933.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3937.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3945.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3955.1	Semi standard non polar	33892256
Genistein 5-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3967.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@H]1O	4342.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4355.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4380.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4365.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@H]1O	4346.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4376.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@@H]1O[Si](C)(C)C(C)(C)C	4433.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4537.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4456.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4533.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4506.6	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4453.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4494.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4442.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C2=O)C=C1	4438.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4460.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4427.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4472.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4469.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4497.5	Semi standard non polar	33892256
Genistein 5-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(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4437.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4554.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4566.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4635.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4599.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4693.1	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4627.8	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4597.1	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4601.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O	4716.2	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4636.1	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C2=O)C=C1	4679.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4570.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4620.0	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4579.9	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4578.4	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4604.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[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]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4580.5	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C2=O)C=C1	4687.3	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4599.7	Semi standard non polar	33892256
Genistein 5-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[C@@H]4O[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]4O)=C3C2=O)C=C1	4574.4	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 - Genistein 5-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9114400000-35afda5d19f7aa83bf94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-006t-3032149000-b8da002991ab2edb5ce7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Genistein 5-O-glucuronide 10V, Positive-QTOF	splash10-00fr-0070900000-58c088379f5735960bb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 20V, Positive-QTOF	splash10-00di-0090100000-8addc79a18ea9e27909f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 40V, Positive-QTOF	splash10-00dl-1490000000-36ba70ccc30c262c8be4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 10V, Negative-QTOF	splash10-00kb-0141900000-907370afb33e06bf6a21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 20V, Negative-QTOF	splash10-014i-1091300000-7cec587fa10ae4fa539b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 40V, Negative-QTOF	splash10-014i-3290000000-100dec6302d436dd4f79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 10V, Negative-QTOF	splash10-00mk-0030900000-471b8e04b4cfc7ccfd51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 20V, Negative-QTOF	splash10-014i-2090100000-a14f61086cbeffda1cd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 40V, Negative-QTOF	splash10-014i-1190000000-8f620b3bc8c882159b25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 10V, Positive-QTOF	splash10-0002-0020900000-76f46ac73faa5279578c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 20V, Positive-QTOF	splash10-00di-0090100000-0012b0e5e1cb5e9ec179	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-O-glucuronide 40V, Positive-QTOF	splash10-00di-3490100000-2564bcae2049fe3ef55c	2021-09-22	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

Not Available

FooDB ID

FDB029905

KNApSAcK ID

Not Available

Chemspider ID

30777629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90925259

PDB ID

Not Available

ChEBI ID

176130

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 Genistein 5-O-glucuronide (HMDB0041738)

MOL for HMDB0041738 (Genistein 5-O-glucuronide)

3D MOL for HMDB0041738 (Genistein 5-O-glucuronide)

3D SDF for HMDB0041738 (Genistein 5-O-glucuronide)

3D-SDF for HMDB0041738 (Genistein 5-O-glucuronide)

PDB for HMDB0041738 (Genistein 5-O-glucuronide)

3D PDB for HMDB0041738 (Genistein 5-O-glucuronide)

SMILES for HMDB0041738 (Genistein 5-O-glucuronide)

INCHI for HMDB0041738 (Genistein 5-O-glucuronide)

Structure for HMDB0041738 (Genistein 5-O-glucuronide)

3D Structure for HMDB0041738 (Genistein 5-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra