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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:38:11 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041717

Secondary Accession Numbers

HMDB41717

Metabolite Identification

Common Name

Daidzein 4'-O-glucuronide

Description

Daidzein 4'-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 Daidzein 4'-O-glucuronide.

Structure

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


  Mrv0541 02271201302D          

 31 34  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -4.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295   -2.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2150   -2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
 25  7  1  1  0  0  0
 20 21  1  0  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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0041717
     RDKit          3D
Daidzein 4'-O-glucuronide
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3631    1.8208   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.2869   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    2.1012   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -0.1656   -1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8707   -0.6969   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.4834   -0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3267    0.4933   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.3771   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    1.5573   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.5457   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.4040    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    0.4701    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.5062    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.6082    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    0.6950    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7956    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.1769    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.0460    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -1.2306   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -1.3321   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.3794   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -0.4982   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.4666   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.7459    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.7545    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.1990    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6988   -0.7807    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.6867    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5307    0.2382    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.9116   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9421   -2.2594   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    2.4160   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.4825   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.4502    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    2.4909   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.4742   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.2562    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.6151    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    0.4928   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -1.9898   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.1726   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.6625    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -1.6809    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8890    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.6578    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -1.6374    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818    0.4336    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629   -0.5830   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -2.8370   -0.0521 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 25  8  1  0
 22 12  1  0
 21 15  1  0
  3 32  1  0
  4 33  1  6
  6 34  1  1
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  1
 27 45  1  0
 28 46  1  1
 29 47  1  0
 30 48  1  1
 31 49  1  0
M  END


  Mrv0541 02271201302D          

 31 34  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -4.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295   -2.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2150   -2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
 25  7  1  1  0  0  0
 20 21  1  0  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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041717

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
ATUYSKUVHUPXBV-ZFORQUDYSA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.3616

> <EXACT_MASS>
430.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.220200461605614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7826441560000006

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.478448736390276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.186248055808448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
101.71379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041717
     RDKit          3D
Daidzein 4'-O-glucuronide
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3631    1.8208   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.2869   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    2.1012   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -0.1656   -1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8707   -0.6969   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.4834   -0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3267    0.4933   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.3771   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    1.5573   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.5457   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.4040    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    0.4701    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.5062    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.6082    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    0.6950    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7956    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.1769    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.0460    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -1.2306   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -1.3321   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.3794   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -0.4982   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.4666   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.7459    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.7545    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.1990    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6988   -0.7807    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.6867    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5307    0.2382    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.9116   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9421   -2.2594   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    2.4160   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.4825   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.4502    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    2.4909   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.4742   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.2562    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.6151    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    0.4928   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -1.9898   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.1726   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.6625    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -1.6809    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8890    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.6578    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -1.6374    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818    0.4336    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629   -0.5830   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -2.8370   -0.0521 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 25  8  1  0
 22 12  1  0
 21 15  1  0
  3 32  1  0
  4 33  1  6
  6 34  1  1
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  1
 27 45  1  0
 28 46  1  1
 29 47  1  0
 30 48  1  1
 31 49  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       3.334  -2.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000  -2.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000  -0.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334   0.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  -0.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.668  -2.209   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.001  -2.979   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.668   1.641   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668   0.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334  -0.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   0.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   1.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.334   2.411   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.667   2.411   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.667   1.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667   0.101   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667  -0.669   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.667  -2.209   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.002   2.411   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.668  -5.289   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.668  -6.829   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.001  -7.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.335  -6.829   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.335  -5.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.001  -4.519   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.669  -4.519   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.669  -7.599   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.001  -9.139   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.334  -7.599   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.334  -9.139   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.000  -6.829   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   25                                                       
CONECT    8    9   13   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13    8   12                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25    7   24   20                                                  
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041717
HETATM    1  O1  UNL     1      -6.363   1.821  -1.502  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.232   1.287  -1.396  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.135   2.101  -1.202  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.109  -0.166  -1.480  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.871  -0.697  -1.326  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.323  -0.483  -0.107  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.327   0.493  -0.232  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.976   0.377  -0.088  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.247   1.557  -0.281  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.113   1.546  -0.159  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.819   0.404   0.151  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.262   0.470   0.263  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.833   1.506   0.958  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.156   1.608   1.087  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.909   0.695   0.536  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.294   0.796   0.668  1.00  0.00           C  
HETATM   17  C12 UNL     1       8.101  -0.177   0.081  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.477  -0.046   0.231  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.580  -1.231  -0.623  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.201  -1.332  -0.755  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.412  -0.379  -0.180  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.034  -0.498  -0.323  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.561  -1.467  -0.969  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.093  -0.746   0.337  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.279  -0.755   0.219  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.226  -0.199   1.041  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.699  -0.781   2.220  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.625  -0.687   0.908  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.531   0.238   1.454  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.048  -0.912  -0.522  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.942  -2.259  -0.864  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.525   2.416  -1.945  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.496  -0.483  -2.513  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.777  -1.450   0.151  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.753   2.491  -0.528  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.688   2.474  -0.310  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.218   2.256   1.411  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.718   1.615   1.216  1.00  0.00           H  
HETATM   39  H8  UNL     1       9.958   0.493  -0.491  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.209  -1.990  -1.081  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.808  -2.173  -1.315  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.638  -1.662   0.584  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.830  -1.681   0.372  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.224   0.889   1.241  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.327  -0.658   2.973  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.787  -1.637   1.457  1.00  0.00           H  
HETATM   47  H16 UNL     1      -7.282   0.434   0.850  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.063  -0.583  -0.748  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.085  -2.837  -0.052  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   30   33
CONECT    5    6
CONECT    6    7   26   34
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   24
CONECT   12   13   13   22
CONECT   13   14   37
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   38
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22
CONECT   22   23   23
CONECT   24   25   25   42
CONECT   25   43
CONECT   26   27   28   44
CONECT   27   45
CONECT   28   29   30   46
CONECT   29   47
CONECT   30   31   48
CONECT   31   49
END

HMDB0041717
     RDKit          3D
Daidzein 4'-O-glucuronide
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3631    1.8208   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.2869   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    2.1012   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -0.1656   -1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8707   -0.6969   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.4834   -0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3267    0.4933   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.3771   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    1.5573   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.5457   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.4040    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    0.4701    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.5062    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.6082    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    0.6950    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7956    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.1769    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.0460    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -1.2306   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -1.3321   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.3794   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -0.4982   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.4666   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.7459    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.7545    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.1990    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6988   -0.7807    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.6867    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5307    0.2382    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.9116   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9421   -2.2594   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    2.4160   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.4825   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.4502    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    2.4909   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.4742   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.2562    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.6151    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    0.4928   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -1.9898   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.1726   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.6625    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -1.6809    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8890    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.6578    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -1.6374    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818    0.4336    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629   -0.5830   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -2.8370   -0.0521 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 25  8  1  0
 22 12  1  0
 21 15  1  0
  3 32  1  0
  4 33  1  6
  6 34  1  1
  9 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  1
 27 45  1  0
 28 46  1  1
 29 47  1  0
 30 48  1  1
 31 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₁₈O₁₀

Average Molecular Weight

430.3616

Monoisotopic Molecular Weight

430.089996796

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

InChI Key

ATUYSKUVHUPXBV-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-4p-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Hydroxy acid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Oxacycle
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: HMDB0041717)
Urine (HMDB: HMDB0041717)

Organ

Liver (HMDB: HMDB0041717)
Kidney (HMDB: HMDB0041717)

Excreta

Biofluid or Excreta

Urine (PMID: 20164315)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0041717)
Cytoplasm (HMDB: HMDB0041717)

Source

Endogenous

Endogenous (HMDB: HMDB0041717)

Plant

Plant (HMDB: HMDB0041717)

Exogenous

Food

Food (HMDB: HMDB0041717)
Legumes (HMDB: HMDB0041717)

Soy

Soy (HMDB: HMDB0041717)

Not Available

Nutrient (HMDB: HMDB0041717)

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	0.85 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.78	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.71 m³·mol⁻¹	ChemAxon
Polarizability	41.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	200.291	31661259
DarkChem	[M-H]-	196.139	31661259
DeepCCS	[M+H]+	194.64	30932474
DeepCCS	[M-H]-	192.244	30932474
DeepCCS	[M-2H]-	225.129	30932474
DeepCCS	[M+Na]+	200.552	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O	4958.7	Standard polar	33892256
Daidzein 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O	3689.4	Standard non polar	33892256
Daidzein 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O	4163.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	3975.0	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3988.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1	4036.1	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	3984.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3987.8	Semi standard non polar	33892256
Daidzein 4'-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=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	3893.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3931.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)=COC2=C1	3924.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3904.6	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3898.5	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)=COC2=C1	3935.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3915.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3915.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3975.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)=COC2=C1	3936.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3877.6	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3930.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3869.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	3879.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3903.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	3882.5	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3881.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3925.0	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	3896.6	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3892.5	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	3911.1	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3894.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3901.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3920.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3938.1	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4244.4	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4263.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1	4314.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	4241.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4300.0	Semi standard non polar	33892256
Daidzein 4'-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=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4367.3	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4444.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4471.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4413.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4355.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4489.1	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4440.6	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4380.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4514.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4476.8	Semi standard non polar	33892256
Daidzein 4'-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=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4508.5	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4651.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4547.9	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4637.6	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4642.4	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4616.5	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4542.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4660.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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)C=C3)=COC2=C1	4652.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4579.7	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(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[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1	4767.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4692.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4754.2	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4749.8	Semi standard non polar	33892256
Daidzein 4'-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4788.6	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 - Daidzein 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9134200000-5a289b007e4f1757a5c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0f89-3043239000-f2315fcd1106d4b59867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4'-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 - Daidzein 4'-O-glucuronide 10V, Positive-QTOF	splash10-0bt9-0191700000-4e0bd79f3778a0ed2f70	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 20V, Positive-QTOF	splash10-0a4i-0090000000-afcd4f4a7561120e0368	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 40V, Positive-QTOF	splash10-0a4r-2690000000-e3db867e4d443b23b2b3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 10V, Negative-QTOF	splash10-0fb9-1264900000-1b782b6ca01118531e9f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 20V, Negative-QTOF	splash10-0udi-1292100000-8e012a97d2739e2b07fc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 40V, Negative-QTOF	splash10-0udi-3490000000-663ac8a2b520d7f42b6b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 10V, Negative-QTOF	splash10-01t9-0221900000-905176b3b69ffaaf1134	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 20V, Negative-QTOF	splash10-0udi-6294300000-d659ba155494f44ede29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 40V, Negative-QTOF	splash10-0udi-2290000000-7e32b86e0734411a168d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 10V, Positive-QTOF	splash10-001i-0020900000-20e28443129225cb8a80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 20V, Positive-QTOF	splash10-0bta-0296600000-d564f7145a9763e7fdc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-O-glucuronide 40V, Positive-QTOF	splash10-0a6r-2193100000-3ec0a480546fed1c5f5f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 857	20164315	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

857

FooDB ID

FDB029883

KNApSAcK ID

Not Available

Chemspider ID

30777616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23930394

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Daidzein 4'-O-glucuronide (HMDB0041717)

MOL for HMDB0041717 (Daidzein 4'-O-glucuronide)

3D MOL for HMDB0041717 (Daidzein 4'-O-glucuronide)

3D SDF for HMDB0041717 (Daidzein 4'-O-glucuronide)

3D-SDF for HMDB0041717 (Daidzein 4'-O-glucuronide)

PDB for HMDB0041717 (Daidzein 4'-O-glucuronide)

3D PDB for HMDB0041717 (Daidzein 4'-O-glucuronide)

SMILES for HMDB0041717 (Daidzein 4'-O-glucuronide)

INCHI for HMDB0041717 (Daidzein 4'-O-glucuronide)

Structure for HMDB0041717 (Daidzein 4'-O-glucuronide)

3D Structure for HMDB0041717 (Daidzein 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra