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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:39:05 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041731

Secondary Accession Numbers

HMDB41731

Metabolite Identification

Common Name

Equol 4'-O-glucuronide

Description

Equol 4'-O-glucuronide belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on Equol 4'-O-glucuronide.

Structure

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

  Mrv0541 02271201302D          

 30 33  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770   -3.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7915   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7915   -2.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0770   -2.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5060   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.5770    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
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 24 17  1  1  0  0  0
 19 20  1  0  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
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0041731
     RDKit          3D
Equol 4'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.3465   -1.1874    3.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -0.0980    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    0.7977    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.2233    1.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2163   -0.7655    0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.1791   -0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5151   -1.0952   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.9505   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.9419   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.8313   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.7304   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.5692   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119    0.6235   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.2531   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.5742   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    0.8049   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.0936    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.3413    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8686    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.1207    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.3946    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.6271    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.2240   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.1348   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    0.3229   -1.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4112    1.1974   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    1.1043   -1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3066    1.2712   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.4499    0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1436    1.2557    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    0.8731    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    1.1674    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.7165    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.8029   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -2.5839   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -1.4857   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.3150   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.3380   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    1.5723   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242   -0.1188    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -1.4574    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -1.8708    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1693    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.5952    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.1133    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.9472    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.5023   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.2957   -3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    2.1087   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    2.1433   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757   -0.5533   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    0.8985    0.3480 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  2  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
 24  8  1  0
 22 12  1  0
 21 15  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  1
  9 34  1  0
 10 35  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 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

  Mrv0541 02271201302D          

 30 33  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770   -3.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7915   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7915   -2.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0770   -2.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5060   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.5770    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
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 24 17  1  1  0  0  0
 19 20  1  0  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
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041731

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)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>
VIKIIYUHWNDRNI-LVEHSUOCSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20812785651205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2438843219999989

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.784875016671304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2656445776540726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377061

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
100.97199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041731
     RDKit          3D
Equol 4'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.3465   -1.1874    3.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -0.0980    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    0.7977    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.2233    1.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2163   -0.7655    0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.1791   -0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5151   -1.0952   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.9505   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.9419   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.8313   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.7304   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.5692   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119    0.6235   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.2531   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.5742   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    0.8049   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.0936    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.3413    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8686    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.1207    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.3946    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.6271    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.2240   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.1348   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    0.3229   -1.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4112    1.1974   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    1.1043   -1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3066    1.2712   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.4499    0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1436    1.2557    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    0.8731    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    1.1674    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.7165    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.8029   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -2.5839   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -1.4857   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.3150   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.3380   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    1.5723   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242   -0.1188    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -1.4574    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -1.8708    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1693    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.5952    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.1133    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.9472    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.5023   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.2957   -3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    2.1087   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    2.1433   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757   -0.5533   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    0.8985    0.3480 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  2  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
 24  8  1  0
 22 12  1  0
 21 15  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  1
  9 34  1  0
 10 35  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 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                                 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       1.743  -2.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.076  -2.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.410  -2.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.410  -0.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.076   0.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.743  -0.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.409   0.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409   1.793   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.925   2.563   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.258   1.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.592   2.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.926   1.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.926   0.253   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.592  -0.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.258   0.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.925  -0.517   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.744  -2.827   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.259   2.563   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.410  -5.137   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.410  -6.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.744  -7.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.077  -6.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.077  -5.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.744  -4.367   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.411  -4.367   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.411  -7.447   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.744  -8.987   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.076  -7.447   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.076  -8.987   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.743  -6.677   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    8   16    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16    7   15                                                       
CONECT   17    3   24                                                       
CONECT   18   12                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   17   23   19                                                  
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0041731
HETATM    1  O1  UNL     1      -5.347  -1.187   3.082  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.606  -0.098   2.527  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.442   0.798   3.162  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.033   0.223   1.227  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.216  -0.766   0.710  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.406  -0.179  -0.275  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.515  -1.095  -0.805  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.160  -0.951  -0.800  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.335  -1.942  -1.363  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.031  -1.831  -1.376  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.662  -0.730  -0.831  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.125  -0.569  -0.823  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.612   0.623  -1.567  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.746   1.253  -1.006  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.603   0.574  -0.191  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.980   0.805  -0.157  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.803   0.094   0.684  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.156   0.341   0.697  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.292  -0.869   1.518  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.928  -1.121   1.508  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.108  -0.395   0.653  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.635  -0.627   0.602  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.830   0.224  -0.287  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.546   0.135  -0.262  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.253   0.323  -1.435  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.411   1.197  -2.161  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.442   1.104  -1.001  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.307   1.271  -2.065  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.139   0.450   0.190  1.00  0.00           C  
HETATM   30  O9  UNL     1      -7.144   1.256   0.671  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.334   0.873   4.179  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.417   1.167   1.233  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.971   0.716   0.185  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.824  -2.803  -1.789  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.686  -2.584  -1.805  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.554  -1.486  -1.323  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.927   0.315  -2.604  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.779   1.338  -1.736  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.375   1.572  -0.825  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.824  -0.119   1.266  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.918  -1.457   2.204  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.467  -1.871   2.147  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.127   0.169   1.171  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.401  -1.595   1.068  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.306   1.113   0.155  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.070   0.947   0.191  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.508  -0.502  -2.129  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.711   1.296  -3.096  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.089   2.109  -0.670  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.163   2.143  -2.512  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.476  -0.553  -0.122  1.00  0.00           H  
HETATM   52  H22 UNL     1      -8.009   0.899   0.348  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   24
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   23
CONECT   12   13   22   36
CONECT   13   14   37   38
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   19   19
CONECT   18   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22
CONECT   22   43   44
CONECT   23   24   24   45
CONECT   24   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

HMDB0041731
     RDKit          3D
Equol 4'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.3465   -1.1874    3.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -0.0980    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    0.7977    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.2233    1.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2163   -0.7655    0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.1791   -0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5151   -1.0952   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.9505   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.9419   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.8313   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.7304   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.5692   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119    0.6235   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.2531   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.5742   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    0.8049   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.0936    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.3413    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8686    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.1207    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.3946    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.6271    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.2240   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.1348   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    0.3229   -1.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4112    1.1974   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    1.1043   -1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3066    1.2712   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.4499    0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1436    1.2557    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    0.8731    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    1.1674    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.7165    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.8029   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -2.5839   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -1.4857   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.3150   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.3380   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    1.5723   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242   -0.1188    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -1.4574    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -1.8708    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1693    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.5952    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.1133    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.9472    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.5023   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.2957   -3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    2.1087   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    2.1433   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757   -0.5533   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    0.8985    0.3480 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  2  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
 24  8  1  0
 22 12  1  0
 21 15  1  0
  3 31  1  0
  4 32  1  1
  6 33  1  1
  9 34  1  0
 10 35  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)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

VIKIIYUHWNDRNI-LVEHSUOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Flavonoid o-glycoside
Epigallocatechin
Flavonoid-7-o-glycoside
5-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Phenol ether
Resorcinol
Benzoyl
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monosaccharide
Hydroxy acid
Oxane
Dicarboxylic acid or derivatives
Pyran
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxygen compound
Carbonyl group
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: HMDB0041731)

Organ

Liver (HMDB: HMDB0041731)
Kidney (HMDB: HMDB0041731)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041731)

Cellular substructure

Extracellular (HMDB: HMDB0041731)
Cytoplasm (HMDB: HMDB0041731)

Source

Endogenous

Endogenous (HMDB: HMDB0041731)

Plant

Plant (HMDB: HMDB0041731)

Exogenous

Food

Food (HMDB: HMDB0041731)

Exogenous (HMDB: HMDB0041731)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041731)

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	0.73 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.24	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.27	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	41.21 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]+	199.998	31661259
DarkChem	[M-H]-	194.617	31661259
DeepCCS	[M+H]+	195.403	30932474
DeepCCS	[M-H]-	193.008	30932474
DeepCCS	[M-2H]-	225.893	30932474
DeepCCS	[M+Na]+	201.316	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Equol 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O	4782.4	Standard polar	33892256
Equol 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O	3632.8	Standard non polar	33892256
Equol 4'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O	3989.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Equol 4'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O	3689.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3705.7	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)COC2=C1	3660.1	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O	3693.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3696.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@@H]1O[Si](C)(C)C	3637.8	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3648.2	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)COC2=C1	3623.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3631.1	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3635.2	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)COC2=C1	3635.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3640.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3639.1	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3644.6	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)COC2=C1	3623.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3597.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3629.6	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3608.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)COC2=C1	3631.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3624.1	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)COC2=C1	3623.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3606.8	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3636.6	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)COC2=C1	3630.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3615.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)COC2=C1	3626.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3591.9	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3624.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3617.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3624.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3632.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O	3969.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3987.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)COC2=C1	3954.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O	3969.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4000.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4129.7	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4178.6	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3)COC2=C1	4181.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4161.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4121.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1	4188.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4174.9	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4134.9	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4182.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3)COC2=C1	4168.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4251.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4342.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4276.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1	4326.9	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4332.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3)COC2=C1	4317.1	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4273.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4352.2	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1	4338.3	Semi standard non polar	33892256
Equol 4'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4311.0	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1	4444.7	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4417.4	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4440.5	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4432.8	Semi standard non polar	33892256
Equol 4'-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4479.3	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 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-9154200000-8c81f08e6225a78fef0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Equol 4'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00xu-3073249000-153e2fd0b9e5dc827ea3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Equol 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 10V, Positive-QTOF	splash10-0fkc-0960600000-04eb2a5669d2879077eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 20V, Positive-QTOF	splash10-00dl-0980000000-1017b5d38cc4533d1dbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 40V, Positive-QTOF	splash10-05fr-0930000000-b43ee06cd57102bf87ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 10V, Negative-QTOF	splash10-01bc-1696800000-df0f55939c39649542e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 20V, Negative-QTOF	splash10-0006-1392000000-7069d48f679e01bf0e00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 40V, Negative-QTOF	splash10-01ox-3590000000-c75c55b408810c043444	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 10V, Negative-QTOF	splash10-014j-0857900000-a950c090d318f318ae2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 20V, Negative-QTOF	splash10-000f-6394100000-df4ce18ed51b0ccd6305	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 40V, Negative-QTOF	splash10-00kf-5970000000-7bb10f372be95fe1567f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 10V, Positive-QTOF	splash10-014i-0110900000-bdbeeb486d0753948b23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 20V, Positive-QTOF	splash10-0uy3-0339700000-0e609d9141104e6e072a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equol 4'-O-glucuronide 40V, Positive-QTOF	splash10-0g2a-1985300000-3728fb5b9dbd0b76e62b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

FDB029897

KNApSAcK ID

Not Available

Chemspider ID

30777624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122400995

PDB ID

Not Available

ChEBI ID

176354

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 4'-O-glucuronide (HMDB0041731)

MOL for HMDB0041731 (Equol 4'-O-glucuronide)

3D MOL for HMDB0041731 (Equol 4'-O-glucuronide)

3D SDF for HMDB0041731 (Equol 4'-O-glucuronide)

3D-SDF for HMDB0041731 (Equol 4'-O-glucuronide)

PDB for HMDB0041731 (Equol 4'-O-glucuronide)

3D PDB for HMDB0041731 (Equol 4'-O-glucuronide)

SMILES for HMDB0041731 (Equol 4'-O-glucuronide)

INCHI for HMDB0041731 (Equol 4'-O-glucuronide)

Structure for HMDB0041731 (Equol 4'-O-glucuronide)

3D Structure for HMDB0041731 (Equol 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra