Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:08:11 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daidzein 4'-glucuronide-7-sulfate

Description

Daidzein 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 Daidzein 4'-glucuronide-7-sulfate.

Structure

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


  Mrv1652310081921082D          

 40 43  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    2.4750    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
    2.1434    2.0625    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
    2.1434    1.2375    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  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  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  1  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
   -0.8250   -0.0000    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
    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
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 16 23  1  1  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 21 32  1  1  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  2  0  0  0  0
 35 30  2  0  0  0  0
 35 34  1  0  0  0  0
 16 36  1  6  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 19 39  1  6  0  0  0
 21 40  1  6  0  0  0
M  END

HMDB0240494
     RDKit          3D
Daidzein 4'-glucuronide-7-sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.4083   -1.6367   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.0540   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2633   -1.3345   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   -0.0702   -0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9407    0.0688   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.7310   -0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1484   -0.1375    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -0.0899   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.0662    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.1160    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.2142   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.2987   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.1701   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.2395   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.4323   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.4930   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.6923    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638   -0.7465    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737    0.6980    0.0993 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1375    0.3944    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680    1.5025    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    1.5711   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -0.8348    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.7733    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.5723    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.5017    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6239    1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.7493   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.8055   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.4879    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    2.6548    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.6546    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3633    0.3378    2.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408   -0.5890    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.1212    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175   -0.7805   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717    0.9013   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.4781   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7962    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -1.8850    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.0101   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.3831   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.1783   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -0.9906    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.8807    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    1.4820   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.5779   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.8015    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.9605   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.2542    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -0.5198    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -1.2862    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613   -1.9495    1.5905 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  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 26 12  1  0
 25 15  1  0
  3 36  1  0
  4 37  1  1
  6 38  1  6
  9 39  1  0
 10 40  1  0
 13 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  1
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END


  Mrv1652310081921082D          

 40 43  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    2.4750    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
    2.1434    2.0625    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
    2.1434    1.2375    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  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  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  1  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
   -0.8250   -0.0000    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
    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
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 16 23  1  1  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 21 32  1  1  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  2  0  0  0  0
 35 30  2  0  0  0  0
 35 34  1  0  0  0  0
 16 36  1  6  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 19 39  1  6  0  0  0
 21 40  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240494

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17?,18?,19-,21+/m1/s1

> <INCHI_KEY>
HQYWZCFQCBVQJZ-HGMWCATMSA-N

> <FORMULA>
C21H18O13S

> <MOLECULAR_WEIGHT>
510.42

> <EXACT_MASS>
510.046811814

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91473243818957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-1.8355720357012322

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.18646550573069

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.513315210531923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
111.70559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240494
     RDKit          3D
Daidzein 4'-glucuronide-7-sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.4083   -1.6367   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.0540   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2633   -1.3345   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   -0.0702   -0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9407    0.0688   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.7310   -0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1484   -0.1375    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -0.0899   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.0662    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.1160    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.2142   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.2987   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.1701   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.2395   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.4323   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.4930   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.6923    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638   -0.7465    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737    0.6980    0.0993 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1375    0.3944    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680    1.5025    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    1.5711   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -0.8348    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.7733    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.5723    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.5017    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6239    1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.7493   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.8055   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.4879    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    2.6548    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.6546    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3633    0.3378    2.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408   -0.5890    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.1212    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175   -0.7805   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717    0.9013   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.4781   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7962    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -1.8850    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.0101   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.3831   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.1783   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -0.9906    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.8807    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    1.4820   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.5779   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.8015    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.9605   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.2542    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -0.5198    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -1.2862    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613   -1.9495    1.5905 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  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 26 12  1  0
 25 15  1  0
  3 36  1  0
  4 37  1  1
  6 38  1  6
  9 39  1  0
 10 40  1  0
 13 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  1
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-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   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   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       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.540  -0.000   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
HETATM   36  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   11   14                                                       
CONECT    8   13   31                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   32                                                  
CONECT   11    5    7   34                                                  
CONECT   12    6   14   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    7   12   31                                                  
CONECT   15   12   13   22                                                  
CONECT   16   17   18   23   36                                             
CONECT   17   16   19   24   37                                             
CONECT   18   16   21   25   38                                             
CONECT   19   17   20   33   39                                             
CONECT   20   19   26   27                                                  
CONECT   21   18   32   33   40                                             
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28   35                                                            
CONECT   29   35                                                            
CONECT   30   35                                                            
CONECT   31    8   14                                                       
CONECT   32   10   21                                                       
CONECT   33   19   21                                                       
CONECT   34   11   35                                                       
CONECT   35   28   29   30   34                                             
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0240494
HETATM    1  O1  UNL     1      -6.408  -1.637  -2.646  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.926  -1.054  -1.677  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.263  -1.335  -1.367  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.219  -0.070  -0.816  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.941   0.069  -1.271  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.082   0.731  -0.416  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.148  -0.138   0.154  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.794  -0.090  -0.007  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.057  -1.066   0.663  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.308  -1.116   0.574  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.036  -0.214  -0.174  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.484  -0.299  -0.244  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.092  -0.170  -1.470  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.408  -0.239  -1.587  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.184  -0.432  -0.549  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.558  -0.493  -0.757  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.397  -0.692   0.298  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.764  -0.747   0.047  1.00  0.00           O  
HETATM   19  S1  UNL     1       9.674   0.698   0.099  1.00  0.00           S  
HETATM   20  O7  UNL     1      11.137   0.394   0.157  1.00  0.00           O  
HETATM   21  O8  UNL     1       9.268   1.502   1.305  1.00  0.00           O  
HETATM   22  O9  UNL     1       9.294   1.571  -1.289  1.00  0.00           O  
HETATM   23  C13 UNL     1       6.901  -0.835   1.573  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.529  -0.773   1.774  1.00  0.00           C  
HETATM   25  C15 UNL     1       4.678  -0.572   0.712  1.00  0.00           C  
HETATM   26  C16 UNL     1       3.294  -0.502   0.852  1.00  0.00           C  
HETATM   27  O10 UNL     1       2.791  -0.624   1.981  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.314   0.749  -0.836  1.00  0.00           C  
HETATM   29  C18 UNL     1      -1.082   0.806  -0.749  1.00  0.00           C  
HETATM   30  C19 UNL     1      -4.770   1.488   0.680  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.329   2.655   0.162  1.00  0.00           O  
HETATM   32  C20 UNL     1      -5.768   0.655   1.444  1.00  0.00           C  
HETATM   33  O12 UNL     1      -5.363   0.338   2.717  1.00  0.00           O  
HETATM   34  C21 UNL     1      -6.141  -0.589   0.626  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.347  -1.121   1.043  1.00  0.00           O  
HETATM   36  H1  UNL     1      -8.818  -0.780  -0.743  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.772   0.901  -0.820  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.550   1.478  -1.029  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.564  -1.796   1.261  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.872  -1.885   1.103  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.513  -0.010  -2.362  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.962  -0.383  -1.749  1.00  0.00           H  
HETATM   43  H8  UNL     1       8.540   2.178  -1.054  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.570  -0.991   2.391  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.107  -0.881   2.757  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.855   1.482  -1.439  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.597   1.578  -1.285  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.991   1.801   1.408  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.716   2.960  -0.560  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.700   1.254   1.512  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.738  -0.520   3.042  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.288  -1.286   0.734  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.161  -1.949   1.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   36
CONECT    4    5   34   37
CONECT    5    6
CONECT    6    7   30   38
CONECT    7    8
CONECT    8    9    9   29
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   28
CONECT   12   13   13   26
CONECT   13   14   41
CONECT   14   15
CONECT   15   16   16   25
CONECT   16   17   42
CONECT   17   18   23   23
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   29   46
CONECT   29   47
CONECT   30   31   32   48
CONECT   31   49
CONECT   32   33   34   50
CONECT   33   51
CONECT   34   35   52
CONECT   35   53
END

HMDB0240494
     RDKit          3D
Daidzein 4'-glucuronide-7-sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.4083   -1.6367   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262   -1.0540   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2633   -1.3345   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   -0.0702   -0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9407    0.0688   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.7310   -0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1484   -0.1375    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -0.0899   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.0662    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.1160    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.2142   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.2987   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.1701   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.2395   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.4323   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.4930   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.6923    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638   -0.7465    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737    0.6980    0.0993 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1375    0.3944    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680    1.5025    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    1.5711   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -0.8348    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.7733    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.5723    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.5017    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6239    1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.7493   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.8055   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.4879    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    2.6548    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.6546    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3633    0.3378    2.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408   -0.5890    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.1212    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175   -0.7805   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717    0.9013   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.4781   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7962    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -1.8850    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.0101   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.3831   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.1783   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -0.9906    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.8807    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    1.4820   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.5779   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.8015    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.9605   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.2542    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -0.5198    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -1.2862    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613   -1.9495    1.5905 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  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 26 12  1  0
 25 15  1  0
  3 36  1  0
  4 37  1  1
  6 38  1  6
  9 39  1  0
 10 40  1  0
 13 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  1
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₁₈O₁₃S

Average Molecular Weight

510.42

Monoisotopic Molecular Weight

510.046811814

IUPAC Name

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

Traditional Name

(2R,4R,6R)-3,4,5-trihydroxy-6-{4-[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=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17?,18?,19-,21+/m1/s1

InChI Key

HQYWZCFQCBVQJZ-HGMWCATMSA-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
Isoflavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Pyranone
Beta-hydroxy acid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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: HMDB0240494)

Food

Legumes (HMDB: HMDB0240494)

Soy

Soy (HMDB: HMDB0240494)

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	0.62	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.71 m³·mol⁻¹	ChemAxon
Polarizability	46.91 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]+	201.296	30932474
DeepCCS	[M-H]-	198.542	30932474
DeepCCS	[M-2H]-	232.656	30932474
DeepCCS	[M+Na]+	208.44	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-glucuronide-7-sulfate	[H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	6248.7	Standard polar	33892256
Daidzein 4'-glucuronide-7-sulfate	[H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	3872.8	Standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate	[H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	4621.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O	4512.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4479.9	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #3	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O	4473.7	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	4491.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=O)C(C3=CC=C(O[C@H]4O[C@@H](C(=O)O)C(O)[C@@H](O)C4O)C=C3)=COC2=C1	4545.7	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O	4415.5	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #10	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	4425.7	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O	4385.8	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C	4418.9	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,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=C4C3=O)C=C2)C(O)[C@H](O)C1O	4415.9	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4387.3	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	4395.9	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #7	C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4414.3	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #8	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	4407.2	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #9	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O	4398.5	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4334.8	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	4312.7	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4352.5	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O	4333.1	Semi standard non polar	33892256
Daidzein 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)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4320.6	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,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=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O	4303.5	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,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=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C	4332.7	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4335.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4301.1	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	4322.0	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4315.0	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4273.3	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4288.4	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4264.2	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #5	C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4281.2	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4266.2	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4327.8	Standard non polar	33892256
Daidzein 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[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	5045.6	Standard polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,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=C4C3=O)C=C2)C(O)[C@H](O)C1O	4808.2	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4781.1	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O	4747.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	4787.5	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=O)C(C3=CC=C(O[C@H]4O[C@@H](C(=O)O)C(O)[C@@H](O)C4O)C=C3)=COC2=C1	4791.2	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4955.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	4948.5	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,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=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4920.7	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,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=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4961.1	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,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=C4C3=O)C=C2)C(O)[C@H](O)C1O	4926.8	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4886.2	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	4935.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	4947.0	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	4901.1	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O	4905.5	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	5044.2	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	5020.4	Semi standard non polar	33892256
Daidzein 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=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	5093.4	Semi standard non polar	33892256
Daidzein 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[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	5042.9	Semi standard non polar	33892256
Daidzein 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)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5028.6	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #5	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=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	5026.1	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,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[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	5054.7	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5010.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O	5006.4	Semi standard non polar	33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	5057.3	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 - Daidzein 4'-glucuronide-7-sulfate 10V, Negative-QTOF	splash10-053r-0109070000-56070d57559c81d96e3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 20V, Negative-QTOF	splash10-001i-3109110000-fae66436b4a60a207606	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 40V, Negative-QTOF	splash10-001i-5129000000-c6443cdb562e492b8f73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 10V, Positive-QTOF	splash10-000i-0019010000-0fec1011306b3b3179f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 20V, Positive-QTOF	splash10-03y0-0118900000-43f0aa5d9ec8e47b2a6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 40V, Positive-QTOF	splash10-0bt9-2029500000-caaec0a56f20973a502a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB093684

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

156960880

PDB ID

Not Available

ChEBI ID

189733

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 Daidzein 4'-glucuronide-7-sulfate (HMDB0240494)

MOL for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

3D MOL for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

3D SDF for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

3D-SDF for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

PDB for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

3D PDB for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

SMILES for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

INCHI for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

Structure for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

3D Structure for HMDB0240494 (Daidzein 4'-glucuronide-7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra