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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:40:00 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041745

Secondary Accession Numbers

HMDB41745

Metabolite Identification

Common Name

Hesperetin 7-O-glucuronide

Description

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

Structure

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


  Mrv0541 09211208282D          

 34 37  0  0  1  0            999 V2000
    2.7647    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8090   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5234   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4750    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
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0041745
     RDKit          3D
Hesperetin 7-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6615   -1.8839    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.9982    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -1.3662    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.6124    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.0026    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.1206   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.5600   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0271   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    2.8856   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    4.0292   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.4368   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2900   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    4.6452   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    2.7865   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.4217   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.9983   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.3014    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4203   -0.6698   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -1.0721   -0.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5414    0.1203   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    1.2936   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686   -0.0556   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.9179    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0008   -3.2657    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -1.8410    1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9511   -2.1455    2.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.3957    1.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0687   -0.1326    2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.6050   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.0822   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.3052   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.8704   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -1.4788   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -2.2340   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.1449    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.8217    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093   -2.5409    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.5065    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.5884    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.1245   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    2.3014   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.2672   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    5.1605   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.4479   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9981    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -1.6736   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    0.7036    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   -1.5693    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -3.5493    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -2.4893    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4540    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    0.2401    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.5448    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -0.4659   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.9522   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -2.3402   -3.0435 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 27 17  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
 17 45  1  1
 19 46  1  6
 22 47  1  0
 23 48  1  1
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 28 53  1  0
 29 54  1  0
 32 55  1  0
 34 56  1  0
M  END


  Mrv0541 09211208282D          

 34 37  0  0  1  0            999 V2000
    2.7647    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8090   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5234   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4750    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
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041745

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
NEAWXAXVQDDFJL-PLEVBHNASA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73907463679948

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7296432293333334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.51392373870762

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7317144659413963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778063371

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
109.76480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041745
     RDKit          3D
Hesperetin 7-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6615   -1.8839    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.9982    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -1.3662    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.6124    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.0026    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.1206   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.5600   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0271   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    2.8856   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    4.0292   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.4368   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2900   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    4.6452   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    2.7865   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.4217   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.9983   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.3014    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4203   -0.6698   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -1.0721   -0.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5414    0.1203   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    1.2936   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686   -0.0556   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.9179    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0008   -3.2657    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -1.8410    1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9511   -2.1455    2.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.3957    1.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0687   -0.1326    2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.6050   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.0822   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.3052   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.8704   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -1.4788   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -2.2340   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.1449    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.8217    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093   -2.5409    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.5065    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.5884    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.1245   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    2.3014   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.2672   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    5.1605   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.4479   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9981    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -1.6736   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    0.7036    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   -1.5693    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -3.5493    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -2.4893    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4540    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    0.2401    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.5448    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -0.4659   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.9522   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -2.3402   -3.0435 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 27 17  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
 17 45  1  1
 19 46  1  6
 22 47  1  0
 23 48  1  1
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 28 53  1  0
 29 54  1  0
 32 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 21-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-SEP-12         0                                  
HETATM    1  C   UNK     0       5.161   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.161   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.827   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.493   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.160   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.493  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.827   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.161  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.174  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.174  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.508  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.508  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.841  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.841  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.508   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.175   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.509  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.842   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.176  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.510   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.843  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.843  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.177  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.510  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.510  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.176  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.842  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.177   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.177   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.511  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.509  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.175  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.175  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   33                                                       
CONECT   33   32   14   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041745
HETATM    1  C1  UNL     1       7.662  -1.884   1.987  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.359  -1.998   0.600  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.242  -1.366   0.095  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.382  -0.612   0.878  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.268   0.003   0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.994  -0.121  -1.038  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.786   0.560  -1.596  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.127   2.027  -1.718  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.109   2.886  -1.060  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.436   4.029  -0.707  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.748   2.437  -0.815  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.317   3.290  -0.764  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.184   4.645  -0.945  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.587   2.787  -0.523  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.793   1.422  -0.333  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.084   0.998  -0.099  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.540  -0.301   0.119  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.420  -0.670  -0.854  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.655  -1.072  -0.492  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.541   0.120  -0.382  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.143   1.294  -0.604  1.00  0.00           O  
HETATM   22  O7  UNL     1      -7.869  -0.056  -0.019  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.780  -1.918   0.726  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.001  -3.266   0.446  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.583  -1.841   1.646  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.951  -2.146   2.936  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.094  -0.396   1.521  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.069  -0.133   2.408  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.690   0.605  -0.394  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.574   1.082  -0.630  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.720   0.305  -0.702  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.852  -0.870  -1.807  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.950  -1.479  -1.254  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.804  -2.234  -2.060  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.743  -2.145   2.583  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.876  -0.822   2.210  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.509  -2.541   2.265  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.585  -0.506   1.937  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.612   0.588   0.952  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.602   0.124  -2.598  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.156   2.301  -2.797  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.128   2.267  -1.305  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.627   5.161  -1.135  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.457   3.448  -0.477  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.686  -0.998   0.079  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.084  -1.674  -1.349  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.382   0.704   0.450  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.656  -1.569   1.329  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.923  -3.549   0.665  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.756  -2.489   1.264  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.585  -1.454   3.544  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.986   0.240   1.664  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.462   0.545   2.007  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.815  -0.466  -0.250  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.614  -0.952  -2.865  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.628  -2.340  -3.044  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   30
CONECT   12   13   14
CONECT   13   43
CONECT   14   15   15   44
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   27   45
CONECT   18   19
CONECT   19   20   23   46
CONECT   20   21   21   22
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   27   50
CONECT   26   51
CONECT   27   28   52
CONECT   28   53
CONECT   29   30   30   54
CONECT   30   31
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END

HMDB0041745
     RDKit          3D
Hesperetin 7-O-glucuronide
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6615   -1.8839    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.9982    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -1.3662    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.6124    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.0026    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.1206   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.5600   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    2.0271   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    2.8856   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    4.0292   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.4368   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.2900   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    4.6452   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    2.7865   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.4217   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.9983   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.3014    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4203   -0.6698   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -1.0721   -0.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5414    0.1203   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    1.2936   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686   -0.0556   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.9179    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0008   -3.2657    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -1.8410    1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9511   -2.1455    2.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.3957    1.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0687   -0.1326    2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.6050   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.0822   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.3052   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.8704   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -1.4788   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -2.2340   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.1449    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.8217    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093   -2.5409    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.5065    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.5884    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.1245   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    2.3014   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.2672   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    5.1605   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.4479   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9981    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841   -1.6736   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    0.7036    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   -1.5693    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -3.5493    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -2.4893    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4540    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    0.2401    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.5448    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -0.4659   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.9522   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -2.3402   -3.0435 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 27 17  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
 17 45  1  1
 19 46  1  6
 22 47  1  0
 23 48  1  1
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 28 53  1  0
 29 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-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

InChI Identifier

InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14?,17-,18-,19+,20-,22+/m0/s1

InChI Key

NEAWXAXVQDDFJL-PLEVBHNASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041745)
Urine (HMDB: HMDB0041745)

Organ

Liver (HMDB: HMDB0041745)
Kidney (HMDB: HMDB0041745)

Excreta

Biofluid or Excreta

Urine (PMID: 20100371)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041745)

Cellular substructure

Extracellular (HMDB: HMDB0041745)
Cytoplasm (HMDB: HMDB0041745)

Source

Endogenous

Endogenous (HMDB: HMDB0041745)

Plant

Plant (HMDB: HMDB0041745)

Exogenous

Food

Food (HMDB: HMDB0041745)

Fruit

Citrus

Citrus (HMDB: HMDB0041745)

Vegetable

Tomato (HMDB: HMDB0041745)

Not Available

Nutrient (HMDB: HMDB0041745)

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	1.98 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.73	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.73	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	45.74 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]+	211.41	31661259
DarkChem	[M-H]-	213.095	31661259
DeepCCS	[M+H]+	195.285	30932474
DeepCCS	[M-H]-	193.46	30932474
DeepCCS	[M-2H]-	226.701	30932474
DeepCCS	[M+Na]+	200.891	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	207.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 7-O-glucuronide	COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O	5496.4	Standard polar	33892256
Hesperetin 7-O-glucuronide	COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O	4026.8	Standard non polar	33892256
Hesperetin 7-O-glucuronide	COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O	4277.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 7-O-glucuronide,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4125.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4136.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4120.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4122.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4146.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4128.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4069.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4018.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4016.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4017.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4030.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4041.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4050.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4069.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4059.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4027.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4047.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4035.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4049.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4032.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4044.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4024.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3981.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4010.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	3980.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3993.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O	3972.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4003.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	3968.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	3979.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3974.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	3972.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4009.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4007.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3995.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4000.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	3984.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4013.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	3991.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4001.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3992.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[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]4O)C=C3O[Si](C)(C)C)O2)C=C1O	3968.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3993.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3963.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O[Si](C)(C)C)C=C3O2)C=C1O	3977.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3966.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3975.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3989.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3970.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3976.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3964.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O[Si](C)(C)C	3969.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3995.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3970.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[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]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3955.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3982.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3956.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3961.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3983.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,5TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[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]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3972.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4406.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4387.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	4384.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4388.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4425.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4414.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4574.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4540.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O	4521.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4523.1	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4557.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4554.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4563.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4565.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4543.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4539.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4557.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4540.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O	4543.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	4511.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4539.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4735.5	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4688.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[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]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4714.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4678.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4711.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O	4660.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4715.9	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4659.4	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[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]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4698.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4693.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4671.6	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4715.0	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4725.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4713.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4723.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4715.2	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[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]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4691.7	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4723.3	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4684.8	Semi standard non polar	33892256
Hesperetin 7-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4707.2	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 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvi-8109400000-19282eae8c5c3c9933d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-005i-6120139000-0fce00e0fd4ab9ac520c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 10V, Positive-QTOF	splash10-0w4i-0237900000-26f06db6d3308205342d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 20V, Positive-QTOF	splash10-0udr-0696100000-868e62c78a85cfd97460	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 40V, Positive-QTOF	splash10-0udj-0921000000-a73d5f365a5b1dddad8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 10V, Negative-QTOF	splash10-0fc0-1214900000-d424f3b61e796d867ce6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 20V, Negative-QTOF	splash10-0udi-2269600000-cac426d492b80c58b2e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 40V, Negative-QTOF	splash10-0udr-4495000000-53c04416d5479f3a3b02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 10V, Positive-QTOF	splash10-0ufr-0009500000-b1ee92ac3b3e4cb7034e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 20V, Positive-QTOF	splash10-0udi-0109000000-fdbb96d29e2f49307789	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 40V, Positive-QTOF	splash10-0udi-0809000000-2ce2ae949ac41c4fc3c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 10V, Negative-QTOF	splash10-0fb9-0003900000-c9c5ab78d7164edbd924	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 20V, Negative-QTOF	splash10-0ufr-0109700000-9002720b0cc91b30854e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-O-glucuronide 40V, Negative-QTOF	splash10-0udi-0907200000-4918c9c6ea7c41d60c54	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	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 792	20100371	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 792	18710603	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 792	20521274	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 792	20088510	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

FDB029913

KNApSAcK ID

Not Available

Chemspider ID

35015227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71777476

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 7-O-glucuronide (HMDB0041745)

MOL for HMDB0041745 (Hesperetin 7-O-glucuronide)

3D MOL for HMDB0041745 (Hesperetin 7-O-glucuronide)

3D SDF for HMDB0041745 (Hesperetin 7-O-glucuronide)

3D-SDF for HMDB0041745 (Hesperetin 7-O-glucuronide)

PDB for HMDB0041745 (Hesperetin 7-O-glucuronide)

3D PDB for HMDB0041745 (Hesperetin 7-O-glucuronide)

SMILES for HMDB0041745 (Hesperetin 7-O-glucuronide)

INCHI for HMDB0041745 (Hesperetin 7-O-glucuronide)

Structure for HMDB0041745 (Hesperetin 7-O-glucuronide)

3D Structure for HMDB0041745 (Hesperetin 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra