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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:09 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041732

Secondary Accession Numbers

HMDB41732

Metabolite Identification

Common Name

Equol 7-O-glucuronide

Description

Equol 7-O-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Equol 7-O-glucuronide.

Structure

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


  Mrv1652305062021442D          

 30 33  0  0  1  0            999 V2000
    4.2364   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    4.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -3.5326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -3.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -2.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -2.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4043    1.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6882    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 20  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0041732
     RDKit          3D
Equol 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5415    0.3042   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.7524   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    2.1128   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -0.1906   -1.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0368    0.4564   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.4101   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4413    1.3878   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.2123   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.3441   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    2.2204    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.9977    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.1323    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.0019    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.3984    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.5861    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.4612   -0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9741   -0.5987   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -0.6793   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.8118   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -0.8611   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069   -0.9917   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.7822    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.6501    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.8609    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.6778    0.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7862    0.8840    2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.5323    0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5471   -0.2944    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -1.1193   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8290   -2.3063   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    2.4846   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.8165   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.6274   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    3.3300   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    3.1454    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.8951    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.5498    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.6561    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.4349   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.6445   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536   -0.8732   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327   -1.0362    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -0.8212    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.5937    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.8514    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.6519    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    1.5949    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.8449    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.3022    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450    0.6398    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -1.4036   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -3.1117   -0.4023 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 23 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  1
  9 34  1  0
 10 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END


  Mrv1652305062021442D          

 30 33  0  0  1  0            999 V2000
    4.2364   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    4.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -3.5326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -3.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -2.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -2.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4043    1.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6882    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 20  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041732

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C[C@H](CO3)C3=CC=C(O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1

> <INCHI_KEY>
XDPLKWRSVXUQBN-LVEHSUOCSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.556910094668204

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.243884321999999

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.152258171525547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.013641424478786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697162347

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
100.97199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041732
     RDKit          3D
Equol 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5415    0.3042   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.7524   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    2.1128   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -0.1906   -1.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0368    0.4564   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.4101   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4413    1.3878   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.2123   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.3441   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    2.2204    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.9977    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.1323    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.0019    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.3984    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.5861    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.4612   -0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9741   -0.5987   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -0.6793   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.8118   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -0.8611   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069   -0.9917   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.7822    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.6501    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.8609    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.6778    0.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7862    0.8840    2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.5323    0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5471   -0.2944    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -1.1193   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8290   -2.3063   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    2.4846   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.8165   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.6274   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    3.3300   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    3.1454    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.8951    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.5498    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.6561    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.4349   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.6445   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536   -0.8732   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327   -1.0362    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -0.8212    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.5937    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.8514    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.6519    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    1.5949    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.8449    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.3022    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450    0.6398    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -1.4036   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -3.1117   -0.4023 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 23 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  1
  9 34  1  0
 10 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       7.908  -4.284   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.575  -4.284   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908  -8.904   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.575  -7.364   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.241  -7.364   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.279   0.432   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.907  -5.054   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.241  -2.744   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.978   8.907   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.908  -7.364   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.241  -6.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -6.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.241  -5.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -5.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.955   2.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.618   1.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.612   0.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.285   1.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.943  -0.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.575  -2.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.960   4.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241  -4.284   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.961  -1.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.208  -0.333   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.189  -1.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.630   5.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.297   5.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.636   6.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.303   6.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.973   7.367   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   13   20                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   18   19                                                       
CONECT    7   22                                                            
CONECT    8   22                                                            
CONECT    9   30                                                            
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1    2   11                                                  
CONECT   14    1   12   22                                                  
CONECT   15   16   18   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   19   24                                                  
CONECT   18    6   15                                                       
CONECT   19    6   17   23                                                  
CONECT   20    2   23   25                                                  
CONECT   21   15   26   27                                                  
CONECT   22    7    8   14                                                  
CONECT   23   19   20                                                       
CONECT   24   17   25                                                       
CONECT   25   20   24                                                       
CONECT   26   21   28                                                       
CONECT   27   21   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   30                                                       
CONECT   30    9   28   29                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0041732
HETATM    1  O1  UNL     1      -7.542   0.304  -1.869  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.386   0.752  -1.781  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.199   2.113  -1.872  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.234  -0.191  -1.581  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.037   0.456  -1.505  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.432   0.410  -0.258  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.441   1.388  -0.213  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.100   1.212  -0.012  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.301   2.344  -0.008  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.077   2.220   0.193  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.664   0.998   0.388  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.888  -0.132   0.386  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.479  -0.002   0.186  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.467  -1.398   0.584  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.856  -1.586   0.694  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.529  -0.461  -0.062  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.974  -0.599  -0.154  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.594  -0.679  -1.378  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.987  -0.812  -1.473  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.735  -0.861  -0.325  1.00  0.00           C  
HETATM   21  O6  UNL     1       9.107  -0.992  -0.422  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.132  -0.782   0.896  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.743  -0.650   0.986  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.119   0.861   0.601  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.471   0.678   0.835  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.786   0.884   2.047  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.347  -0.532   0.903  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.547  -0.294   1.568  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.536  -1.119  -0.453  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.829  -2.306  -0.635  1.00  0.00           O  
HETATM   31  H1  UNL     1      -5.302   2.485  -1.591  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.216  -0.817  -2.522  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.072  -0.627  -0.112  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.742   3.330  -0.160  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.651   3.145   0.186  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.075  -0.895   0.187  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.125  -2.550   0.187  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.222  -1.656   1.724  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.053  -0.435  -1.069  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.043  -0.645  -2.307  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.454  -0.873  -2.436  1.00  0.00           H  
HETATM   42  H12 UNL     1       9.733  -1.036   0.360  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.724  -0.821   1.800  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.337  -0.594   1.978  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.380   0.851   1.677  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.705   1.652   0.055  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.053   1.595   0.625  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.504   1.845   2.039  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.807  -1.302   1.529  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.845   0.640   1.517  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.625  -1.404  -0.541  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.390  -3.112  -0.402  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   29   32
CONECT    5    6
CONECT    6    7   25   33
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   24
CONECT   12   13   13   14
CONECT   13   36
CONECT   14   15
CONECT   15   16   37   38
CONECT   16   17   24   39
CONECT   17   18   18   23
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   22
CONECT   21   42
CONECT   22   23   23   43
CONECT   23   44
CONECT   24   45   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   52
END

HMDB0041732
     RDKit          3D
Equol 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5415    0.3042   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.7524   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    2.1128   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -0.1906   -1.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0368    0.4564   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.4101   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4413    1.3878   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.2123   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.3441   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    2.2204    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.9977    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.1323    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.0019    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.3984    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.5861    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.4612   -0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9741   -0.5987   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -0.6793   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.8118   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -0.8611   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069   -0.9917   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.7822    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.6501    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.8609    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.6778    0.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7862    0.8840    2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.5323    0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5471   -0.2944    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -1.1193   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8290   -2.3063   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    2.4846   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.8165   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.6274   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    3.3300   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    3.1454    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.8951    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.5498    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.6561    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.4349   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.6445   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536   -0.8732   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327   -1.0362    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -0.8212    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.5937    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.8514    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.6519    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    1.5949    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.8449    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.3022    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450    0.6398    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -1.4036   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -3.1117   -0.4023 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 23 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  1
  9 34  1  0
 10 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-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-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-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[C@H](COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1

InChI Key

XDPLKWRSVXUQBN-LVEHSUOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monosaccharide
Monocyclic benzene moiety
Pyran
Hydroxy acid
Oxane
Benzenoid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0041732)
Kidney (HMDB: HMDB0041732)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0041732)
Cytoplasm (HMDB: HMDB0041732)

Source

Endogenous

Endogenous (HMDB: HMDB0041732)

Plant

Plant (HMDB: HMDB0041732)

Exogenous

Food

Food (HMDB: HMDB0041732)
Legumes (HMDB: HMDB0041732)

Soy

Soy (HMDB: HMDB0041732)

Exogenous (HMDB: HMDB0041732)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041732)

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	0.78 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.24	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.97 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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]+	199.589	31661259
DarkChem	[M-H]-	193.265	31661259
DeepCCS	[M+H]+	194.194	30932474
DeepCCS	[M-H]-	191.798	30932474
DeepCCS	[M-2H]-	224.816	30932474
DeepCCS	[M+Na]+	200.106	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	196.0	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.8	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.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	11.307 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1568.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.4 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	380.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	374.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	791.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.8 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	1230.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	376.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	256.1 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	132.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Equol 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@H](COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	4756.1	Standard polar	33892256
Equol 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@H](COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	3706.8	Standard non polar	33892256
Equol 7-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@H](COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O	3974.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Equol 7-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O	3659.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3673.6	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2)C=C1	3677.9	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O	3668.6	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3674.7	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C	3619.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3637.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3641.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3602.8	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3619.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3652.0	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3624.5	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3627.2	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3650.1	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3637.5	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3586.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3636.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3571.3	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3645.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3633.8	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3638.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3570.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3644.0	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3649.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3583.1	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	3635.3	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3572.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3630.6	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3627.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3636.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	3641.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O	3940.6	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3954.3	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2)C=C1	3978.0	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O	3940.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3963.3	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4122.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4161.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4204.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4135.5	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4115.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4211.8	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4157.8	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4126.5	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4200.0	Semi standard non polar	33892256
Equol 7-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4193.2	Semi standard non polar	33892256
Equol 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[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4259.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4366.0	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4274.3	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4351.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4358.9	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4342.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4274.1	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4372.1	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4364.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4308.7	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=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)C=C1	4482.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4402.1	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4475.4	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4465.3	Semi standard non polar	33892256
Equol 7-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](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	4512.9	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 - Equol 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbl-9254200000-d98a9516e28267de42cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Equol 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-3163249000-0160b88095435aecb7b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Equol 7-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 - Equol 7-O-glucuronide 10V, Positive-QTOF	splash10-0f6y-0290400000-30a128f07d0fa5c54ead	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 20V, Positive-QTOF	splash10-002f-0790000000-c995628175811588bf09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 40V, Positive-QTOF	splash10-0avi-1930000000-34473c8a36f7f4f18698	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 10V, Negative-QTOF	splash10-014l-1495600000-c25433c34ea6d100af60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 20V, Negative-QTOF	splash10-0006-2392000000-a09ef87e6a752314b7f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 40V, Negative-QTOF	splash10-01ox-4590000000-4153728563f3b90159b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 10V, Positive-QTOF	splash10-00kf-0191700000-f68ebc869c04b518314d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 20V, Positive-QTOF	splash10-0006-0394400000-64a5cc76bdd4ec37b96b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 40V, Positive-QTOF	splash10-0006-3972100000-64fba21d04aee33f30d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 10V, Negative-QTOF	splash10-00kn-0496500000-1146486cd62966e88a88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 20V, Negative-QTOF	splash10-0006-8394200000-71975248303aac4b3860	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 7-O-glucuronide 40V, Negative-QTOF	splash10-00kg-4970000000-92831d40fd0d8bf433b8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029898

KNApSAcK ID

Not Available

Chemspider ID

30777625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29979359

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 Equol 7-O-glucuronide (HMDB0041732)

MOL for HMDB0041732 (Equol 7-O-glucuronide)

3D MOL for HMDB0041732 (Equol 7-O-glucuronide)

3D SDF for HMDB0041732 (Equol 7-O-glucuronide)

3D-SDF for HMDB0041732 (Equol 7-O-glucuronide)

PDB for HMDB0041732 (Equol 7-O-glucuronide)

3D PDB for HMDB0041732 (Equol 7-O-glucuronide)

SMILES for HMDB0041732 (Equol 7-O-glucuronide)

INCHI for HMDB0041732 (Equol 7-O-glucuronide)

Structure for HMDB0041732 (Equol 7-O-glucuronide)

3D Structure for HMDB0041732 (Equol 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra