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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:39:39 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041740

Secondary Accession Numbers

HMDB41740

Metabolite Identification

Common Name

Glycitein 4'-O-glucuronide

Description

Glycitein 4'-O-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Glycitein 4'-O-glucuronide.

Structure

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


  Mrv0541 02271201302D          

 33 36  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5386   -3.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2531   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2531   -2.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5386   -2.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9675   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -3.5848    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 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 27  7  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0041740
     RDKit          3D
Glycitein 4'-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2205   -2.5913   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -1.7567   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -1.0215   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -1.0568   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3063    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3384   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.0812   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.4279    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.3848    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.8063    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.8219    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.3716    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.3225   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.3810   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9798    1.2024    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -0.0154    0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9327   -0.9948    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.1834    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.6934    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.5105   -0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.3861   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.7551   -1.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6174    0.4329   -2.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.4160   -1.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7774    2.6983   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.5582    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.5489    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    1.2151    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.2168    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    0.5020    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    0.5466    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111   -0.2041    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.1647    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.0415   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0725   -2.9091   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.4630   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.6723   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.7352    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.7357   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    2.3888    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    0.1919    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.1832    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9585   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -1.4606    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.4369   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    1.1533   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.7584   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    2.7683   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.5106    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    2.4923    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.8044    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341    1.1866    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661    0.4205    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
  8 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  5  2  0
 27  9  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
M  END


  Mrv0541 02271201302D          

 33 36  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5386   -3.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2531   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2531   -2.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5386   -2.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9675   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -3.5848    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 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 27  7  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041740

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
FXGSRMKCZRQRER-SXFAUFNYSA-N

> <FORMULA>
C22H20O11

> <MOLECULAR_WEIGHT>
460.3876

> <EXACT_MASS>
460.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.255419649946006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.6249728903333336

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.923332055853318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1863600588878116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
108.17699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041740
     RDKit          3D
Glycitein 4'-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2205   -2.5913   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -1.7567   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -1.0215   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -1.0568   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3063    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3384   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.0812   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.4279    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.3848    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.8063    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.8219    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.3716    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.3225   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.3810   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9798    1.2024    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -0.0154    0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9327   -0.9948    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.1834    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.6934    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.5105   -0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.3861   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.7551   -1.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6174    0.4329   -2.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.4160   -1.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7774    2.6983   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.5582    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.5489    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    1.2151    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.2168    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    0.5020    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    0.5466    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111   -0.2041    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.1647    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.0415   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0725   -2.9091   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.4630   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.6723   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.7352    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.7357   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    2.3888    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    0.1919    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.1832    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9585   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -1.4606    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.4369   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    1.1533   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.7584   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    2.7683   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.5106    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    2.4923    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.8044    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341    1.1866    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661    0.4205    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
  8 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  5  2  0
 27  9  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       3.938  -2.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.604  -2.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.604  -0.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.938   0.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.272  -0.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.272  -2.072   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.605  -2.842   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.063  -2.072   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.063  -0.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271   0.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.271   1.778   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.063   2.548   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.398   2.548   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.064   1.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.730   2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.397   1.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.397   0.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.730  -0.532   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.064   0.238   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.398  -0.532   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.398  -2.072   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.272  -5.152   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.272  -6.692   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.605  -7.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.939  -6.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.939  -5.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.605  -4.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.273  -4.382   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.273  -7.462   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.605  -9.002   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.938  -7.462   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.938  -9.002   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.604  -6.692   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   27                                                       
CONECT    8    9                                                            
CONECT    9    8   10   17                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14                                                            
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27    7   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041740
HETATM    1  C1  UNL     1       7.220  -2.591  -2.228  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.717  -1.757  -1.201  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.831  -1.022  -0.447  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.465  -1.057  -0.644  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.590  -0.306   0.129  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.225  -0.338  -0.063  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.771  -1.081  -0.979  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.397   0.428   0.734  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.962   0.385   0.520  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.301  -0.806   0.333  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.049  -0.822   0.134  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.797   0.372   0.115  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.154   0.322  -0.087  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.059   1.381  -0.136  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.980   1.202   0.893  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.645  -0.015   0.854  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.933  -0.995   1.704  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.381  -2.183   1.789  1.00  0.00           O  
HETATM   19  O6  UNL     1      -3.802  -0.693   2.417  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.859  -0.510  -0.556  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.910  -1.386  -0.682  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.069   0.755  -1.399  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.617   0.433  -2.632  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.718   1.416  -1.513  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.777   2.698  -2.029  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.133   1.558   0.302  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.240   1.549   0.503  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.965   1.215   1.714  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.250   1.217   1.862  1.00  0.00           O  
HETATM   30  C20 UNL     1       5.073   0.502   1.125  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.449   0.547   1.333  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.311  -0.204   0.558  1.00  0.00           C  
HETATM   33  O11 UNL     1       8.691  -0.165   0.761  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.478  -2.042  -2.831  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.073  -2.909  -2.896  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.720  -3.463  -1.786  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.041  -1.672  -1.408  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.860  -1.735   0.344  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.618  -1.736  -0.018  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.614   2.389   0.047  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.665   0.192   1.271  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.476  -1.183   3.227  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.910  -0.958  -0.911  1.00  0.00           H  
HETATM   44  H11 UNL     1      -7.342  -1.461   0.212  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.729   1.437  -0.810  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.259   1.153  -2.863  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.119   0.758  -2.210  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.247   2.768  -2.883  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.679   2.511   0.294  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.732   2.492   0.646  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.278   1.804   2.321  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.834   1.187   2.121  1.00  0.00           H  
HETATM   53  H20 UNL     1       9.066   0.421   1.485  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   30   30
CONECT    6    7    7    8
CONECT    8    9   28   28
CONECT    9   10   10   27
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   26
CONECT   13   14
CONECT   14   15   24   40
CONECT   15   16
CONECT   16   17   20   41
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
CONECT   26   27   27   49
CONECT   27   50
CONECT   28   29   51
CONECT   29   30
CONECT   30   31
CONECT   31   32   32   52
CONECT   32   33
CONECT   33   53
END

HMDB0041740
     RDKit          3D
Glycitein 4'-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2205   -2.5913   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -1.7567   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -1.0215   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -1.0568   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3063    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3384   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.0812   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.4279    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.3848    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.8063    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.8219    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.3716    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.3225   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.3810   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9798    1.2024    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -0.0154    0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9327   -0.9948    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.1834    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.6934    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.5105   -0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.3861   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.7551   -1.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6174    0.4329   -2.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    1.4160   -1.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7774    2.6983   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.5582    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.5489    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    1.2151    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.2168    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    0.5020    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    0.5466    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111   -0.2041    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.1647    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.0415   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0725   -2.9091   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.4630   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.6723   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.7352    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.7357   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    2.3888    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    0.1919    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.1832    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9585   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -1.4606    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.4369   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    1.1533   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.7584   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    2.7683   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.5106    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    2.4923    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.8044    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341    1.1866    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661    0.4205    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
  8 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  5  2  0
 27  9  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycitein 4'-O-beta-D-glucuronide	ChEBI
Glycitein 4'-O-beta-glucuronide	ChEBI
Glycitein 4'-O-b-D-glucuronide	Generator
Glycitein 4'-O-β-D-glucuronide	Generator
Glycitein 4'-O-b-glucuronide	Generator
Glycitein 4'-O-β-glucuronide	Generator

Chemical Formula

C₂₂H₂₀O₁₁

Average Molecular Weight

460.3876

Monoisotopic Molecular Weight

460.100561482

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C1

InChI Identifier

InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

InChI Key

FXGSRMKCZRQRER-SXFAUFNYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-3p-o-glucuronide
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041740)

Organ

Liver (HMDB: HMDB0041740)
Kidney (HMDB: HMDB0041740)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041740)

Cellular substructure

Extracellular (HMDB: HMDB0041740)
Cytoplasm (HMDB: HMDB0041740)

Source

Endogenous

Endogenous (HMDB: HMDB0041740)

Plant

Plant (HMDB: HMDB0041740)

Exogenous

Food

Food (HMDB: HMDB0041740)

Exogenous (HMDB: HMDB0041740)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041740)

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	0.72 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.62	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	44.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	206.328	31661259
DarkChem	[M-H]-	207.773	31661259
DeepCCS	[M+H]+	200.36	30932474
DeepCCS	[M-H]-	198.535	30932474
DeepCCS	[M-2H]-	231.778	30932474
DeepCCS	[M+Na]+	205.966	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.2	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.	4.95 minutes	32390414
Predicted by Siyang on May 30, 2022	11.067 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1818.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	405.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	337.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	745.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	378.6 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	1237.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.9 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	170.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycitein 4'-O-glucuronide	COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C1	5312.7	Standard polar	33892256
Glycitein 4'-O-glucuronide	COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C1	3813.3	Standard non polar	33892256
Glycitein 4'-O-glucuronide	COC1=C(O)C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C1	4350.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycitein 4'-O-glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4133.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4101.6	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	4097.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	4101.5	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4125.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4034.4	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #10	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	4007.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4018.4	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	4000.9	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #4	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	4014.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4014.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3969.0	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #7	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3983.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3992.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TMS,isomer #9	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3959.2	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	3985.6	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #10	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3943.9	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3951.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #3	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3982.6	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3939.2	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #5	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3952.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #6	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3938.6	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3939.4	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3970.2	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TMS,isomer #9	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3945.6	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1)C2=O	3962.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,4TMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3984.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,4TMS,isomer #3	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3957.2	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,4TMS,isomer #4	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3961.5	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,4TMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3962.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C1)C2=O	3989.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4408.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4380.5	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)C2=O	4386.0	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4394.9	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4433.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C1)C2=O	4562.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4553.0	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4537.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)C2=O	4532.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4553.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4542.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[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]3O)C=C1)C2=O	4496.4	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4524.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)C2=O	4524.4	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4509.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C1)C2=O	4690.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4664.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)C2=O	4679.1	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4700.7	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[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]3O)C=C1)C2=O	4662.9	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4698.3	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4679.8	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C1)C2=O	4653.0	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4700.9	Semi standard non polar	33892256
Glycitein 4'-O-glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4656.4	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 - Glycitein 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9016500000-4a00f595aa3971984f55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein 4'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03di-4302029000-21f89e02ec2018e5ac8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein 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 - Glycitein 4'-O-glucuronide 10V, Positive-QTOF	splash10-01pc-0090800000-3be4c166779b28029b81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 20V, Positive-QTOF	splash10-00kr-0090000000-06ba1cf34d40721652b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 40V, Positive-QTOF	splash10-014i-1390000000-e41ee93ec8f02c762142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 10V, Negative-QTOF	splash10-0a59-1140900000-c5715c0b6d3a074be6ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 20V, Negative-QTOF	splash10-00lr-1291300000-ccd200537ed1ec8d7605	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 40V, Negative-QTOF	splash10-00lr-2190000000-83b9dfa4656cb3e61c32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 10V, Negative-QTOF	splash10-0a4i-0020900000-2b5cf3526ef2076fc6b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 20V, Negative-QTOF	splash10-0apl-3153900000-b3a634aaf3de7d95fed2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 40V, Negative-QTOF	splash10-067i-5093300000-1de911fcf8aa003b12c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 10V, Positive-QTOF	splash10-000l-0060900000-4ca405fe38c9fed6e117	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 20V, Positive-QTOF	splash10-000i-0098500000-7fd84a6d12c3fd76e73a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 4'-O-glucuronide 40V, Positive-QTOF	splash10-0019-2493100000-340628c5660865a8a962	2021-09-25	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

FDB029907

KNApSAcK ID

Not Available

Chemspider ID

30777630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133667

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 Glycitein 4'-O-glucuronide (HMDB0041740)

MOL for HMDB0041740 (Glycitein 4'-O-glucuronide)

3D MOL for HMDB0041740 (Glycitein 4'-O-glucuronide)

3D SDF for HMDB0041740 (Glycitein 4'-O-glucuronide)

3D-SDF for HMDB0041740 (Glycitein 4'-O-glucuronide)

PDB for HMDB0041740 (Glycitein 4'-O-glucuronide)

3D PDB for HMDB0041740 (Glycitein 4'-O-glucuronide)

SMILES for HMDB0041740 (Glycitein 4'-O-glucuronide)

INCHI for HMDB0041740 (Glycitein 4'-O-glucuronide)

Structure for HMDB0041740 (Glycitein 4'-O-glucuronide)

3D Structure for HMDB0041740 (Glycitein 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra