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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:52 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041743

Secondary Accession Numbers

HMDB41743

Metabolite Identification

Common Name

Hesperetin 3'-O-glucuronide

Description

Hesperetin 3'-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 Hesperetin 3'-O-glucuronide.

Structure

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

  Mrv1652309121709232D          

 34 37  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 22  1  6  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
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  1  0  0  0
M  END

HMDB0041743
     RDKit          3D
Hesperetin 3'-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.8164   -2.3660    2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.5419    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.0644    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.4108    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.9476    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.1405    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    0.3666   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.7470   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.9714   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -2.0904   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.0607   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    0.1161   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925   -0.7844   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873    1.1408    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    2.0425    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    3.0665    1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.9903    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.9786    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.8191    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.1943   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.2677    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.0895   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0713   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8374    1.2171   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.1724    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6509    2.5583    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    3.5385    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    2.8692    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    0.7077   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1925    0.8591   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.7434   -1.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9072   -1.3005   -2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7617   -1.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4964   -2.1007   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -3.2344    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -1.8007    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.6996    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.0500    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.1964    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.2183   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7046   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.5387   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689   -1.5441   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8492    1.2431    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    2.9015    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.7283    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    0.8254   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.7120    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4795    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.1772    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    1.2884   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.6984   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -1.3236   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.6845   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.2923   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.2569   -0.8058 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 19  7  1  0
 18 11  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
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 23 48  1  1
 25 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
 33 55  1  6
 34 56  1  0
M  END

  Mrv1652309121709232D          

 34 37  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 22  1  6  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
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041743

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)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>
PJAUEKWZQWLQSU-WDXLFLMVSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67502354888589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.7296432293333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.866797593527389

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0853684829093972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769623546

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
109.7648

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041743
     RDKit          3D
Hesperetin 3'-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.8164   -2.3660    2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.5419    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.0644    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.4108    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.9476    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.1405    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    0.3666   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.7470   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.9714   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -2.0904   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.0607   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    0.1161   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925   -0.7844   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873    1.1408    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    2.0425    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    3.0665    1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.9903    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.9786    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.8191    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.1943   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.2677    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.0895   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0713   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8374    1.2171   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.1724    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6509    2.5583    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    3.5385    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    2.8692    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    0.7077   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1925    0.8591   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.7434   -1.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9072   -1.3005   -2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7617   -1.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4964   -2.1007   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -3.2344    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -1.8007    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.6996    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.0500    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.1964    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.2183   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7046   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.5387   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689   -1.5441   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8492    1.2431    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    2.9015    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.7283    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    0.8254   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.7120    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4795    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.1772    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    1.2884   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.6984   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -1.3236   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.6845   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.2923   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.2569   -0.8058 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 19  7  1  0
 18 11  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
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 23 48  1  1
 25 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
 33 55  1  6
 34 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   25                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041743
HETATM    1  C1  UNL     1       1.816  -2.366   2.942  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.901  -1.542   1.800  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.734  -1.064   1.240  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.482  -1.411   1.820  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.662  -0.948   1.281  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.603  -0.141   0.165  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.881   0.367  -0.427  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.526  -0.747  -1.220  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.925  -0.971  -0.832  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.441  -2.090  -1.042  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.752   0.061  -0.204  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.105   0.116  -0.361  1.00  0.00           C  
HETATM   13  O3  UNL     1      -7.793  -0.784  -1.118  1.00  0.00           O  
HETATM   14  C11 UNL     1      -7.787   1.141   0.285  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.083   2.043   1.044  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.786   3.066   1.686  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.706   1.990   1.206  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.053   0.979   0.566  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.681   0.819   0.650  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.392   0.194  -0.398  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.822  -0.268   0.136  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.946   0.090  -0.450  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.290  -0.071  -0.342  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.837   1.217  -0.193  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.207   1.172   0.013  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.651   2.558   0.314  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.849   3.539   0.352  1.00  0.00           O  
HETATM   28  O9  UNL     1       6.994   2.869   0.575  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.828   0.708  -1.308  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.192   0.859  -1.327  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.403  -0.743  -1.473  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.907  -1.300  -2.638  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.904  -0.762  -1.554  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.496  -2.101  -1.510  1.00  0.00           O  
HETATM   35  H1  UNL     1       1.142  -3.234   2.703  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.258  -1.801   3.740  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.793  -2.700   3.309  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.523  -2.050   2.703  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.637  -1.196   1.705  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.636   1.218  -1.085  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.979  -1.705  -1.040  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.475  -0.539  -2.311  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.469  -1.544  -1.640  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.849   1.243   0.205  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.133   2.902   2.622  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.196   2.728   1.817  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.374   0.825  -1.269  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.561  -0.712   0.517  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.522   0.479   0.802  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.660   2.177   0.853  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.334   1.288  -2.127  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.501   1.698  -1.758  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.773  -1.324  -0.588  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.192  -1.684  -3.210  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.599  -0.292  -2.500  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.815  -2.257  -0.806  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   20
CONECT    7    8   19   40
CONECT    8    9   41   42
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   43
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   18   46
CONECT   18   19
CONECT   20   21   21   47
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   48
CONECT   24   25
CONECT   25   26   29   49
CONECT   26   27   27   28
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0041743
     RDKit          3D
Hesperetin 3'-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.8164   -2.3660    2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.5419    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.0644    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.4108    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.9476    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.1405    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    0.3666   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.7470   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.9714   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -2.0904   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.0607   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    0.1161   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925   -0.7844   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873    1.1408    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    2.0425    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    3.0665    1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.9903    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.9786    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.8191    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.1943   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.2677    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.0895   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0713   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8374    1.2171   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.1724    0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6509    2.5583    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    3.5385    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    2.8692    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    0.7077   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1925    0.8591   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.7434   -1.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9072   -1.3005   -2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7617   -1.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4964   -2.1007   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -3.2344    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -1.8007    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.6996    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.0500    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.1964    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.2183   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7046   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.5387   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689   -1.5441   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8492    1.2431    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    2.9015    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.7283    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    0.8254   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.7120    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4795    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.1772    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    1.2884   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.6984   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -1.3236   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -1.6845   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.2923   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.2569   -0.8058 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 19  7  1  0
 18 11  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
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 23 48  1  1
 25 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
 33 55  1  6
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[5-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)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

PJAUEKWZQWLQSU-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-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 (PMID: 32966057)

Organ

Liver (HMDB: HMDB0041743)
Kidney (HMDB: HMDB0041743)

Excreta

Biofluid or Excreta

Urine (PMID: 20100371)

Cellular substructure

Extracellular (HMDB: HMDB0041743)
Cytoplasm (HMDB: HMDB0041743)

Source

Endogenous

Endogenous (HMDB: HMDB0041743)

Plant

Plant (HMDB: HMDB0041743)

Exogenous

Food

Food (HMDB: HMDB0041743)

Fruit

Citrus

Citrus (HMDB: HMDB0041743)

Vegetable

Tomato (HMDB: HMDB0041743)

Exogenous (HMDB: HMDB0041743)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041743)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.73	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.09	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	44.68 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
DarkChem	[M+H]+	211.419	31661259
DarkChem	[M-H]-	207.13	31661259
DeepCCS	[M+H]+	204.028	30932474
DeepCCS	[M-H]-	202.203	30932474
DeepCCS	[M-2H]-	235.446	30932474
DeepCCS	[M+Na]+	209.634	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	5388.3	Standard polar	33892256
Hesperetin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4005.4	Standard non polar	33892256
Hesperetin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4364.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 3'-O-glucuronide,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4115.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4106.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4115.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4115.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4118.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4113.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4048.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4053.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4044.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4036.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4038.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4063.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4061.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4050.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4043.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4024.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4040.3	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4027.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4030.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4007.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4018.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4000.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3966.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3984.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3959.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3979.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3978.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3975.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3959.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3996.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4000.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4001.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4006.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3987.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4000.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4009.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3987.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4000.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O	3967.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3989.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3979.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3950.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3958.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3957.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3927.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3945.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3977.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3965.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3971.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[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]1O	3928.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3957.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3940.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[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]1O	3949.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3974.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3957.3	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[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]1O	3945.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3967.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3955.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3937.4	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3961.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,5TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3939.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4365.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4359.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4372.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4409.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4388.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4393.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4498.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4516.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4552.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4527.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4538.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4557.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4558.8	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4534.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O	4524.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O	4462.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4482.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4488.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4536.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O	4505.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4468.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4697.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4575.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4696.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[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]1O	4643.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4612.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[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]1O	4680.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4679.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4607.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4709.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4664.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4708.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[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]1O	4658.3	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4710.9	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[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]1O	4603.5	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4625.1	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[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]1O	4697.7	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[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]1O	4674.0	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4695.2	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O	4603.6	Semi standard non polar	33892256
Hesperetin 3'-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4651.7	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 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmu-9008400000-aa9622a3f690a29020cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 3'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0059-7310109000-1a6c7eae9eb431075338	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 3'-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 - Hesperetin 3'-O-glucuronide 10V, Positive-QTOF	splash10-0w4i-0236900000-b71086f4e11e693fe258	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 20V, Positive-QTOF	splash10-0udr-0879100000-8e4c79585c4fa55a5ede	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 40V, Positive-QTOF	splash10-0udi-0911000000-9fcd433e133065b5d59f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 10V, Negative-QTOF	splash10-0fb9-1203900000-99142834ae5d0da49598	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 20V, Negative-QTOF	splash10-0udi-3469600000-7138eb84de3ea0b602e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 40V, Negative-QTOF	splash10-0udr-5695000000-46a0d702c30a75b82af4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-2055daa3382fd02da593	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 20V, Negative-QTOF	splash10-01t9-0300900000-f7f2ae85aca87d9655d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 40V, Negative-QTOF	splash10-03e9-4952000000-9cd7233c99f61ee80759	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 10V, Positive-QTOF	splash10-004i-0500900000-44474dd507a8971b72fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 20V, Positive-QTOF	splash10-004i-0900600000-4b19a0a7d62c9cda34d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3'-O-glucuronide 40V, Positive-QTOF	splash10-0udi-0900000000-9f4ca685f200c9309b10	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	23425595	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24390407	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 791	20100371	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 791	18710603	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

FDB029910

KNApSAcK ID

Not Available

Chemspider ID

32056973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46896123

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Hesperetin 3'-O-glucuronide (HMDB0041743)

MOL for HMDB0041743 (Hesperetin 3'-O-glucuronide)

3D MOL for HMDB0041743 (Hesperetin 3'-O-glucuronide)

3D SDF for HMDB0041743 (Hesperetin 3'-O-glucuronide)

3D-SDF for HMDB0041743 (Hesperetin 3'-O-glucuronide)

PDB for HMDB0041743 (Hesperetin 3'-O-glucuronide)

3D PDB for HMDB0041743 (Hesperetin 3'-O-glucuronide)

SMILES for HMDB0041743 (Hesperetin 3'-O-glucuronide)

INCHI for HMDB0041743 (Hesperetin 3'-O-glucuronide)

Structure for HMDB0041743 (Hesperetin 3'-O-glucuronide)

3D Structure for HMDB0041743 (Hesperetin 3'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra