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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:38:30 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041722

Secondary Accession Numbers

HMDB41722

Metabolite Identification

Common Name

Dihydrodaidzein 7-O-glucuronide

Description

Dihydrodaidzein 7-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 Dihydrodaidzein 7-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
   -3.2152    1.2918    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
   -4.6441    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3586    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9297    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9297    0.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    2.1168    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 17  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 25  8  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

HMDB0041722
     RDKit          3D
Dihydrodaidzein 7-O-glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9483   -1.7744    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.0662    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.2182    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.3039    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -2.3945    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.4016    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.5090    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.6197    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3000   -1.2304   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.3115   -1.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0717   -0.9994   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -2.2506   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -0.3433   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    0.7277   -0.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7331    1.9186   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.9962    1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0794    1.4379    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.1338    1.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    0.3276    2.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.3300    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.2151    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9157   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.2163   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.0208   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.2010   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.0326   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    0.1906   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    0.6409   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1933    0.8663   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    0.8701    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.6568    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -3.0774    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -3.2580    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.2826    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.1720   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.3000   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    0.4717   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    2.6172   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.8725    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    1.9007    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.9479    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.2302    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.4684   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0969   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.3914    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.3801   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -0.3894   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.0145   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4879    1.8028   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806    1.2269    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.8545    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  8  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  6
 10 35  1  6
 13 36  1  0
 14 37  1  1
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  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
   -3.2152    1.2918    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
   -4.6441    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3586    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9297    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9297    0.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    2.1168    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 17  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 25  8  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>
HMDB0041722

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
SMUUTIXQVTUCJD-DNPGXZAYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31085300934412

> <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-{[3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.43342988033333285

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.491835407167496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8716364378093155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826769722793

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
101.70739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041722
     RDKit          3D
Dihydrodaidzein 7-O-glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9483   -1.7744    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.0662    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.2182    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.3039    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -2.3945    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.4016    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.5090    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.6197    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3000   -1.2304   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.3115   -1.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0717   -0.9994   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -2.2506   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -0.3433   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    0.7277   -0.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7331    1.9186   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.9962    1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0794    1.4379    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.1338    1.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    0.3276    2.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.3300    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.2151    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9157   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.2163   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.0208   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.2010   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.0326   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    0.1906   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    0.6409   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1933    0.8663   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    0.8701    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.6568    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -3.0774    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -3.2580    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.2826    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.1720   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.3000   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    0.4717   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    2.6172   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.8725    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    1.9007    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.9479    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.2302    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.4684   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0969   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.3914    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.3801   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -0.3894   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.0145   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4879    1.8028   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806    1.2269    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.8545    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  8  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  6
 10 35  1  6
 13 36  1  0
 14 37  1  1
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  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  O   UNK     0      -6.002   2.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.668   1.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.668   0.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.334  -0.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   0.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001   1.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.334   2.411   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.667   2.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.667   1.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   0.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -0.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.667  -2.209   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.669   2.411   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.003   1.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.003   0.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.669  -0.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.335   0.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.335   1.641   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.002  -0.669   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.669  -2.209   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.336  -0.669   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.336   2.411   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.670   1.641   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.336   3.951   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   25                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14    9   13                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   12   17   19                                                  
CONECT   19   18                                                            
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    8   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    HMDB0041722
HETATM    1  O1  UNL     1      -3.948  -1.774   1.142  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.179  -1.066   0.486  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.717  -1.218   0.638  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.161  -2.304   1.253  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.210  -2.394   1.367  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.061  -1.402   0.868  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.432  -1.509   0.991  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.394  -0.620   0.554  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.300  -1.230  -0.346  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.035  -0.311  -1.026  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.072  -0.999  -1.827  1.00  0.00           C  
HETATM   12  O4  UNL     1       6.131  -2.251  -1.777  1.00  0.00           O  
HETATM   13  O5  UNL     1       6.986  -0.343  -2.633  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.710   0.728  -0.193  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.733   1.919  -0.931  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.102   0.996   1.126  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.079   1.438   2.048  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.298  -0.134   1.700  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.534   0.328   2.765  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.464  -0.330   0.259  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.918  -0.215   0.131  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.462   0.916  -0.508  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.813   1.216  -0.176  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.621  -0.021  -0.493  1.00  0.00           C  
HETATM   25  C16 UNL     1      -5.061   0.201  -0.459  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.836  -0.033  -1.564  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.198   0.191  -1.488  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.812   0.641  -0.341  1.00  0.00           C  
HETATM   29  O10 UNL     1      -9.193   0.866  -0.267  1.00  0.00           O  
HETATM   30  C20 UNL     1      -7.007   0.870   0.764  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.643   0.657   0.721  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.820  -3.077   1.641  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.653  -3.258   1.856  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.059   0.283   0.049  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.346   0.172  -1.780  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.677   0.300  -2.271  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.797   0.472  -0.027  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.168   2.617  -0.524  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.395   1.872   1.038  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.631   1.901   2.806  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.987  -0.948   1.970  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.698  -0.230   2.781  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.065   0.468  -0.146  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.127   2.097  -0.763  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.839   1.391   0.919  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.325  -0.380  -1.499  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.439  -0.389  -2.514  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.838   0.015  -2.347  1.00  0.00           H  
HETATM   49  H18 UNL     1      -9.488   1.803  -0.517  1.00  0.00           H  
HETATM   50  H19 UNL     1      -7.481   1.227   1.679  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.088   0.855   1.609  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4    4   21
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   20
CONECT    7    8
CONECT    8    9   18   34
CONECT    9   10
CONECT   10   11   14   35
CONECT   11   12   12   13
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   23
CONECT   23   24   44   45
CONECT   24   25   46
CONECT   25   26   26   31
CONECT   26   27   47
CONECT   27   28   28   48
CONECT   28   29   30
CONECT   29   49
CONECT   30   31   31   50
CONECT   31   51
END

HMDB0041722
     RDKit          3D
Dihydrodaidzein 7-O-glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9483   -1.7744    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.0662    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.2182    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.3039    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -2.3945    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.4016    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.5090    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.6197    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3000   -1.2304   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.3115   -1.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0717   -0.9994   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -2.2506   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -0.3433   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    0.7277   -0.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7331    1.9186   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.9962    1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0794    1.4379    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.1338    1.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    0.3276    2.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.3300    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.2151    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9157   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.2163   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.0208   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.2010   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.0326   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    0.1906   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    0.6409   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1933    0.8663   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    0.8701    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.6568    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -3.0774    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -3.2580    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.2826    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.1720   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.3000   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    0.4717   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    2.6172   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.8725    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    1.9007    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.9479    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.2302    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.4684   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0969   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.3914    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.3801   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -0.3894   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.0145   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4879    1.8028   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806    1.2269    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.8545    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  8  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  6
 10 35  1  6
 13 36  1  0
 14 37  1  1
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21+/m0/s1

InChI Key

SMUUTIXQVTUCJD-DNPGXZAYSA-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-7-o-glycoside
Isoflavanol
Isoflavanone
Isoflavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Pyran
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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 (HMDB: HMDB0041722)

Organ

Liver (HMDB: HMDB0041722)
Kidney (HMDB: HMDB0041722)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041722)

Cellular substructure

Extracellular (HMDB: HMDB0041722)
Cytoplasm (HMDB: HMDB0041722)

Source

Endogenous

Endogenous (HMDB: HMDB0041722)

Plant

Plant (HMDB: HMDB0041722)

Exogenous

Food

Food (HMDB: HMDB0041722)

Exogenous (HMDB: HMDB0041722)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041722)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	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	41.31 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]+	201.178	31661259
DarkChem	[M-H]-	192.723	31661259
DeepCCS	[M+H]+	196.264	30932474
DeepCCS	[M-H]-	193.869	30932474
DeepCCS	[M-2H]-	226.821	30932474
DeepCCS	[M+Na]+	202.177	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	202.9	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8167 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1580.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	356.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	378.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	404.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	701.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	394.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1219.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	384.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	266.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	244.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrodaidzein 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	4852.9	Standard polar	33892256
Dihydrodaidzein 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	3749.2	Standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	4132.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrodaidzein 7-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O	3874.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3880.6	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	3919.0	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O	3881.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3874.0	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C	3816.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3828.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	3864.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3800.7	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3818.3	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3869.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3822.7	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3830.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3867.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	3868.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3766.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3831.5	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3759.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3828.3	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3807.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	3831.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3756.3	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3830.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3836.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3767.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3820.6	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3740.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3796.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3789.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3801.0	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3782.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O	4134.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4143.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4188.5	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O	4141.0	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4161.1	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4311.3	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4343.7	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4372.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4321.7	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4308.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4380.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4340.2	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4320.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4376.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4367.9	Semi standard non polar	33892256
Dihydrodaidzein 7-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=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4425.3	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4533.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4428.5	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4534.1	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4524.4	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4516.6	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4422.0	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4540.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4539.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4452.2	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4626.9	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)COC3=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	4536.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4609.7	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4594.8	Semi standard non polar	33892256
Dihydrodaidzein 7-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4634.3	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029888

KNApSAcK ID

Not Available

Chemspider ID

35015223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101274424

PDB ID

Not Available

ChEBI ID

176094

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 Dihydrodaidzein 7-O-glucuronide (HMDB0041722)

MOL for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

3D MOL for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

3D SDF for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

3D-SDF for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

PDB for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

3D PDB for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

SMILES for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

INCHI for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

Structure for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

3D Structure for HMDB0041722 (Dihydrodaidzein 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized