Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 15:11:28 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hesperetin 5-glucuronide

Description

Hesperetin 5-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 Hesperetin 5-glucuronide.

Structure

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

  Mrv1652310111917112D          

 40 43  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 22 40  1  1  0  0  0
M  END

HMDB0240523
     RDKit          3D
Hesperetin 5-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.2893    1.9484    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.5525    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.0718    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.9023   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    0.3776   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.9731   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.4643   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.2981    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.9612    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.0292    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.5524   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.4729   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.0924   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    0.2133   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    0.5968   -4.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1278   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.2502   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3536    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.1058    0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7582    0.8101    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.2341    1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4054    2.4625    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    3.0237    2.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    3.0135    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.1252    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2822    0.6100    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -1.0235    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4935   -2.1221    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.3682    0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7862   -2.4656    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.7710   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.8110    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.2906    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -2.1589    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    2.3767   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    2.2121    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    2.4574    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    1.9645   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.1011   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.5370   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.5841    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.2948    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0223   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.0758   -5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.3708   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2046   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.4444    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947    3.0855    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -0.1775    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9243    0.7613    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -0.6116   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.6498    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -1.4980    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.2646    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.9042    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -1.8330    0.6167 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 17 11  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  6
 21 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 32 55  1  0
 34 56  1  0
M  END

  Mrv1652310111917112D          

 40 43  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 22 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240523

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
CBVJYALZVWCCEC-WDXLFLMVSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.87194383470004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.07964322933333334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.807423068895892

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.769260177647888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605768414

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
109.76479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240523
     RDKit          3D
Hesperetin 5-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.2893    1.9484    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.5525    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.0718    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.9023   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    0.3776   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.9731   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.4643   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.2981    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.9612    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.0292    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.5524   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.4729   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.0924   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    0.2133   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    0.5968   -4.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1278   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.2502   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3536    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.1058    0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7582    0.8101    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.2341    1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4054    2.4625    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    3.0237    2.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    3.0135    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.1252    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2822    0.6100    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -1.0235    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4935   -2.1221    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.3682    0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7862   -2.4656    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.7710   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.8110    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.2906    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -2.1589    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    2.3767   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    2.2121    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    2.4574    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    1.9645   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.1011   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.5370   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.5841    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.2948    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0223   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.0758   -5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.3708   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2046   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.4444    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947    3.0855    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -0.1775    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9243    0.7613    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -0.6116   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.6498    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -1.4980    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.2646    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.9042    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -1.8330    0.6167 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 17 11  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  6
 21 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 32 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   23                                                  
CONECT   10    4   12   24                                                  
CONECT   11    7   16   25                                                  
CONECT   12    3   10   31                                                  
CONECT   13    7    8   32   35                                             
CONECT   14    5   16   32                                                  
CONECT   15    6   16   33                                                  
CONECT   16   11   14   15                                                  
CONECT   17   18   19   26   36                                             
CONECT   18   17   20   27   37                                             
CONECT   19   17   22   28   38                                             
CONECT   20   18   21   34   39                                             
CONECT   21   20   29   30                                                  
CONECT   22   19   33   34   40                                             
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    1   12                                                       
CONECT   32   13   14                                                       
CONECT   33   15   22                                                       
CONECT   34   20   22                                                       
CONECT   35   13                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0240523
HETATM    1  C1  UNL     1       8.289   1.948   0.333  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.090   0.552   0.386  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.802   0.072   0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.736   0.902  -0.044  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.454   0.378  -0.233  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.225  -0.973  -0.188  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.845  -1.464  -0.396  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.080  -1.298   0.870  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.656  -0.961   0.669  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.124  -1.029   1.650  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.105  -0.552  -0.613  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.979  -0.473  -1.670  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.528  -0.092  -2.914  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.823   0.213  -3.100  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.308   0.597  -4.328  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.690   0.128  -2.024  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.262  -0.250  -0.771  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.058  -0.354   0.323  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.408  -0.106   0.382  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.758   0.810   1.395  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.050   1.234   1.120  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.405   2.462   1.845  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.590   3.024   2.616  1.00  0.00           O  
HETATM   24  O7  UNL     1      -6.665   3.013   1.676  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.072   0.125   1.329  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.282   0.610   0.802  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.655  -1.023   0.422  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.494  -2.122   0.550  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.215  -1.368   0.739  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.786  -2.466   0.032  1.00  0.00           O  
HETATM   31  O11 UNL     1       2.307  -0.771  -1.498  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.287  -1.811   0.050  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.560  -1.291   0.237  1.00  0.00           C  
HETATM   34  O12 UNL     1       7.606  -2.159   0.474  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.834   2.377  -0.592  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.368   2.212   0.356  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.797   2.457   1.209  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.900   1.965  -0.082  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.658   1.101  -0.417  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.929  -2.537  -0.702  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.522  -0.584   1.578  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.096  -2.295   1.399  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.185  -0.022  -3.752  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.659  -0.076  -5.005  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.711   0.371  -2.214  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.825   0.205  -0.592  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.071   1.444   0.011  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.995   3.085   0.711  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.168  -0.177   2.373  1.00  0.00           H  
HETATM   50  H16 UNL     1      -7.924   0.761   1.558  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.659  -0.612  -0.617  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.133  -2.650   1.332  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.126  -1.498   1.850  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.623  -3.265   0.570  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.154  -2.904   0.095  1.00  0.00           H  
HETATM   56  H22 UNL     1       8.549  -1.833   0.617  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   32
CONECT    7    8   31   40
CONECT    8    9   41   42
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   31
CONECT   13   14   14   43
CONECT   14   15   16
CONECT   15   44
CONECT   16   17   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   29   46
CONECT   20   21
CONECT   21   22   25   47
CONECT   22   23   23   24
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   54
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END

HMDB0240523
     RDKit          3D
Hesperetin 5-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.2893    1.9484    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.5525    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.0718    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.9023   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    0.3776   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.9731   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.4643   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.2981    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.9612    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.0292    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.5524   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.4729   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.0924   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    0.2133   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    0.5968   -4.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1278   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.2502   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3536    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.1058    0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7582    0.8101    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.2341    1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4054    2.4625    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    3.0237    2.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    3.0135    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.1252    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2822    0.6100    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -1.0235    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4935   -2.1221    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.3682    0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7862   -2.4656    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.7710   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.8110    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.2906    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -2.1589    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    2.3767   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    2.2121    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    2.4574    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    1.9645   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.1011   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.5370   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.5841    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.2948    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0223   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.0758   -5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.3708   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2046   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.4444    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947    3.0855    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -0.1775    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9243    0.7613    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -0.6116   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.6498    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -1.4980    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.2646    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.9042    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -1.8330    0.6167 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 17 11  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  6
 21 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 32 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.406

Monoisotopic Molecular Weight

478.111126148

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1

InChI Identifier

InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240523)

Food

Fruit

Citrus

Citrus (HMDB: HMDB0240523)

Vegetable

Tomato (HMDB: HMDB0240523)

Process

Not Available

Role

Not Available

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
logP	0.74	ALOGPS
logP	0.08	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.76 m³·mol⁻¹	ChemAxon
Polarizability	45.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	201.54	30932474
DeepCCS	[M-H]-	199.887	30932474
DeepCCS	[M-2H]-	233.924	30932474
DeepCCS	[M+Na]+	207.697	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-glucuronide	[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1	5593.6	Standard polar	33892256
Hesperetin 5-glucuronide	[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1	3962.0	Standard non polar	33892256
Hesperetin 5-glucuronide	[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1	4481.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-glucuronide,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4107.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4108.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	4111.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	4103.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	4112.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4107.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4032.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4009.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4027.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4037.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4003.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	4008.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4039.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	4020.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	4007.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	4022.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4061.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4024.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3993.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4017.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4025.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3990.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3998.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3955.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3973.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3985.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3945.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3942.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3986.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3952.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3983.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3990.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3965.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3974.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3993.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4003.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3973.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3987.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	4006.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3963.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	3987.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3955.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3967.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	3941.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3925.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3950.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3925.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3940.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3974.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3981.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3947.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3960.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3976.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3959.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3976.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3978.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O	3956.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3949.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3969.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3942.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[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)O2)C=C1O[Si](C)(C)C	3965.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,5TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C	3933.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4385.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4394.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	4352.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	4349.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4360.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4378.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	4542.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4444.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4459.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4481.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4445.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4471.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4496.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	4519.6	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	4526.6	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4542.6	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4553.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4502.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4484.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4503.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4524.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4698.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4711.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4613.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4658.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4647.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4615.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4631.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4653.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O	4567.5	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4595.8	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4612.7	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4690.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[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)O2)C=C1O[Si](C)(C)C(C)(C)C	4599.3	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4715.2	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4716.4	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4668.9	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4699.0	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4701.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[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)O2)C=C1O	4682.1	Semi standard non polar	33892256
Hesperetin 5-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4701.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-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 - Hesperetin 5-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-2055daa3382fd02da593	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-glucuronide 20V, Negative-QTOF	splash10-004i-0003900000-43bb92e773ac2e9c676f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-glucuronide 40V, Negative-QTOF	splash10-0a5c-3915000000-e0cce435308cd83db789	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-glucuronide 10V, Positive-QTOF	splash10-004i-0005900000-bc594dd82b6f8121c866	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-glucuronide 20V, Positive-QTOF	splash10-0fb9-0009600000-2b5c1cd5516880506d95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-glucuronide 40V, Positive-QTOF	splash10-004i-0209000000-a77ed1852f22cfa639ba	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB093716

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101242746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hesperetin 5-glucuronide (HMDB0240523)

MOL for HMDB0240523 (Hesperetin 5-glucuronide)

3D MOL for HMDB0240523 (Hesperetin 5-glucuronide)

3D SDF for HMDB0240523 (Hesperetin 5-glucuronide)

3D-SDF for HMDB0240523 (Hesperetin 5-glucuronide)

PDB for HMDB0240523 (Hesperetin 5-glucuronide)

3D PDB for HMDB0240523 (Hesperetin 5-glucuronide)

SMILES for HMDB0240523 (Hesperetin 5-glucuronide)

INCHI for HMDB0240523 (Hesperetin 5-glucuronide)

Structure for HMDB0240523 (Hesperetin 5-glucuronide)

3D Structure for HMDB0240523 (Hesperetin 5-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra